Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5952. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-Jan-2016 ****************************************** %chk=H:\Transition structures experiment\OTCABTS(d).chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ultra fine ---------------------------------------------------------------------- 1/5=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44093 -0.00026 0.30509 H -1.80416 -0.00086 1.31791 C -1.06948 -1.20916 -0.25349 H -1.35733 -2.13005 0.21886 H -0.89669 -1.27632 -1.31023 C -1.07426 1.20694 -0.25376 H -0.89565 1.27423 -1.30946 H -1.36026 2.12837 0.21858 C 1.44095 0.00181 -0.3051 H 1.80425 0.00171 -1.3179 C 1.07132 -1.20767 0.25342 H 1.36129 -2.12806 -0.21864 H 0.89887 -1.27499 1.31024 C 1.07229 1.2084 0.25379 H 0.89363 1.27537 1.30951 H 1.35673 2.13028 -0.2186 Add virtual bond connecting atoms C11 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and C6 Dist= 4.17D+00. The following ModRedundant input section has been read: B 6 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3825 estimate D2E/DX2 ! ! R3 R(1,6) 1.3799 estimate D2E/DX2 ! ! R4 R(3,4) 1.0742 estimate D2E/DX2 ! ! R5 R(3,5) 1.0729 estimate D2E/DX2 ! ! R6 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R7 R(6,7) 1.0728 estimate D2E/DX2 ! ! R8 R(6,8) 1.0742 estimate D2E/DX2 ! ! R9 R(6,14) 2.2057 calc D2E/DXDY, step= 0.0026 ! ! R10 R(9,10) 1.076 estimate D2E/DX2 ! ! R11 R(9,11) 1.3825 estimate D2E/DX2 ! ! R12 R(9,14) 1.3799 estimate D2E/DX2 ! ! R13 R(11,12) 1.0743 estimate D2E/DX2 ! ! R14 R(11,13) 1.0729 estimate D2E/DX2 ! ! R15 R(14,15) 1.0728 estimate D2E/DX2 ! ! R16 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.0677 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.1261 estimate D2E/DX2 ! ! A3 A(3,1,6) 122.0026 estimate D2E/DX2 ! ! A4 A(1,3,4) 119.9955 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7332 estimate D2E/DX2 ! ! A6 A(1,3,11) 99.6574 estimate D2E/DX2 ! ! A7 A(4,3,5) 114.9975 estimate D2E/DX2 ! ! A8 A(4,3,11) 99.2073 estimate D2E/DX2 ! ! A9 A(5,3,11) 94.0291 estimate D2E/DX2 ! ! A10 A(1,6,7) 119.8442 estimate D2E/DX2 ! ! A11 A(1,6,8) 120.1063 estimate D2E/DX2 ! ! A12 A(1,6,14) 99.5539 estimate D2E/DX2 ! ! A13 A(7,6,8) 115.038 estimate D2E/DX2 ! ! A14 A(7,6,14) 93.6907 estimate D2E/DX2 ! ! A15 A(8,6,14) 99.053 estimate D2E/DX2 ! ! A16 A(10,9,11) 118.0631 estimate D2E/DX2 ! ! A17 A(10,9,14) 118.133 estimate D2E/DX2 ! ! A18 A(11,9,14) 121.999 estimate D2E/DX2 ! ! A19 A(3,11,9) 99.6526 estimate D2E/DX2 ! ! A20 A(3,11,12) 99.2553 estimate D2E/DX2 ! ! A21 A(3,11,13) 94.0432 estimate D2E/DX2 ! ! A22 A(9,11,12) 119.9892 estimate D2E/DX2 ! ! A23 A(9,11,13) 119.721 estimate D2E/DX2 ! ! A24 A(12,11,13) 114.9905 estimate D2E/DX2 ! ! A25 A(6,14,9) 99.5683 estimate D2E/DX2 ! ! A26 A(6,14,15) 93.6929 estimate D2E/DX2 ! ! A27 A(6,14,16) 99.0364 estimate D2E/DX2 ! ! A28 A(9,14,15) 119.8437 estimate D2E/DX2 ! ! A29 A(9,14,16) 120.1032 estimate D2E/DX2 ! ! A30 A(15,14,16) 115.0412 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 14.4438 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 167.5196 estimate D2E/DX2 ! ! D3 D(2,1,3,11) -92.153 estimate D2E/DX2 ! ! D4 D(6,1,3,4) 178.8557 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -28.0686 estimate D2E/DX2 ! ! D6 D(6,1,3,11) 72.2588 estimate D2E/DX2 ! ! D7 D(2,1,6,7) -167.8865 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -14.1618 estimate D2E/DX2 ! ! D9 D(2,1,6,14) 92.2199 estimate D2E/DX2 ! ! D10 D(3,1,6,7) 27.7103 estimate D2E/DX2 ! ! D11 D(3,1,6,8) -178.565 estimate D2E/DX2 ! ! D12 D(3,1,6,14) -72.1833 estimate D2E/DX2 ! ! D13 D(1,3,11,9) -54.9577 estimate D2E/DX2 ! ! D14 D(1,3,11,12) -177.7379 estimate D2E/DX2 ! ! D15 D(1,3,11,13) 66.1182 estimate D2E/DX2 ! ! D16 D(4,3,11,9) -177.7313 estimate D2E/DX2 ! ! D17 D(4,3,11,12) 59.4885 estimate D2E/DX2 ! ! D18 D(4,3,11,13) -56.6554 estimate D2E/DX2 ! ! D19 D(5,3,11,9) 66.1283 estimate D2E/DX2 ! ! D20 D(5,3,11,12) -56.6519 estimate D2E/DX2 ! ! D21 D(5,3,11,13) -172.7958 estimate D2E/DX2 ! ! D22 D(1,6,14,9) 55.0148 estimate D2E/DX2 ! ! D23 D(1,6,14,15) -66.0888 estimate D2E/DX2 ! ! D24 D(1,6,14,16) 177.8236 estimate D2E/DX2 ! ! D25 D(7,6,14,9) -66.0861 estimate D2E/DX2 ! ! D26 D(7,6,14,15) 172.8103 estimate D2E/DX2 ! ! D27 D(7,6,14,16) 56.7226 estimate D2E/DX2 ! ! D28 D(8,6,14,9) 177.8275 estimate D2E/DX2 ! ! D29 D(8,6,14,15) 56.7239 estimate D2E/DX2 ! ! D30 D(8,6,14,16) -59.3637 estimate D2E/DX2 ! ! D31 D(10,9,11,3) -92.1602 estimate D2E/DX2 ! ! D32 D(10,9,11,12) 14.4893 estimate D2E/DX2 ! ! D33 D(10,9,11,13) 167.502 estimate D2E/DX2 ! ! D34 D(14,9,11,3) 72.2475 estimate D2E/DX2 ! ! D35 D(14,9,11,12) 178.8969 estimate D2E/DX2 ! ! D36 D(14,9,11,13) -28.0903 estimate D2E/DX2 ! ! D37 D(10,9,14,6) 92.2152 estimate D2E/DX2 ! ! D38 D(10,9,14,15) -167.8798 estimate D2E/DX2 ! ! D39 D(10,9,14,16) -14.1547 estimate D2E/DX2 ! ! D40 D(11,9,14,6) -72.182 estimate D2E/DX2 ! ! D41 D(11,9,14,15) 27.7229 estimate D2E/DX2 ! ! D42 D(11,9,14,16) -178.552 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440926 -0.000261 0.305092 2 1 0 -1.804159 -0.000865 1.317914 3 6 0 -1.069482 -1.209157 -0.253490 4 1 0 -1.357328 -2.130045 0.218861 5 1 0 -0.896686 -1.276324 -1.310231 6 6 0 -1.074265 1.206942 -0.253757 7 1 0 -0.895655 1.274227 -1.309458 8 1 0 -1.360259 2.128371 0.218579 9 6 0 1.440953 0.001806 -0.305097 10 1 0 1.804249 0.001705 -1.317898 11 6 0 1.071318 -1.207674 0.253417 12 1 0 1.361285 -2.128060 -0.218639 13 1 0 0.898867 -1.274986 1.310241 14 6 0 1.072291 1.208400 0.253789 15 1 0 0.893629 1.275369 1.309507 16 1 0 1.356727 2.130275 -0.218598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.382539 2.114008 0.000000 4 H 2.133168 2.437414 1.074246 0.000000 5 H 2.129272 3.058995 1.072880 1.810843 0.000000 6 C 1.379889 2.112272 2.416104 3.382156 2.704493 7 H 2.128006 3.058483 2.704159 3.760049 2.550551 8 H 2.131916 2.437054 3.383267 4.258418 3.760865 9 C 2.945770 3.628350 2.787719 3.556641 2.847536 10 H 3.628396 4.468570 3.295069 4.111150 2.988054 11 C 2.787810 3.295135 2.199996 2.598131 2.514507 12 H 3.557276 4.111690 2.598890 2.753592 2.648672 13 H 2.847785 2.988276 2.514754 2.648141 3.176615 14 C 2.789221 3.296763 3.269419 4.129102 3.535092 15 H 2.843629 2.984444 3.531237 4.225300 4.071780 16 H 3.555320 4.110211 4.127895 5.070286 4.227819 6 7 8 9 10 6 C 0.000000 7 H 1.072815 0.000000 8 H 1.074209 1.811164 0.000000 9 C 2.789500 2.843858 3.555743 0.000000 10 H 3.297094 2.984771 4.110666 1.075988 0.000000 11 C 3.269728 3.531485 4.128314 1.382537 2.113957 12 H 4.129816 4.226017 5.071013 2.133108 2.437312 13 H 3.535436 4.072053 4.228264 2.129172 3.058884 14 C 2.205744 2.514136 2.600939 1.379904 2.112362 15 H 2.514176 3.171831 2.645325 2.128022 3.058547 16 H 2.600674 2.644999 2.751935 2.131891 2.437118 11 12 13 14 15 11 C 0.000000 12 H 1.074257 0.000000 13 H 1.072916 1.810812 0.000000 14 C 2.416074 3.382111 2.704325 0.000000 15 H 2.704146 3.759956 2.550361 1.072822 0.000000 16 H 3.383217 4.258338 3.760690 1.074201 1.811196 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440926 0.000261 0.305092 2 1 0 1.804159 0.000865 1.317914 3 6 0 1.069482 1.209157 -0.253490 4 1 0 1.357328 2.130045 0.218861 5 1 0 0.896686 1.276324 -1.310231 6 6 0 1.074265 -1.206942 -0.253757 7 1 0 0.895655 -1.274227 -1.309458 8 1 0 1.360259 -2.128371 0.218579 9 6 0 -1.440953 -0.001806 -0.305097 10 1 0 -1.804249 -0.001705 -1.317898 11 6 0 -1.071318 1.207674 0.253417 12 1 0 -1.361285 2.128060 -0.218639 13 1 0 -0.898867 1.274986 1.310241 14 6 0 -1.072291 -1.208400 0.253789 15 1 0 -0.893629 -1.275369 1.309507 16 1 0 -1.356727 -2.130275 -0.218598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5612501 3.6581690 2.3277047 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6563632636 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615066403 A.U. after 12 cycles NFock= 12 Conv=0.36D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17060 -11.16978 -11.16976 -11.16921 -11.15294 Alpha occ. eigenvalues -- -11.15293 -1.08941 -1.03955 -0.93987 -0.87955 Alpha occ. eigenvalues -- -0.75805 -0.74719 -0.65311 -0.63700 -0.60332 Alpha occ. eigenvalues -- -0.57897 -0.52963 -0.51259 -0.50419 -0.49611 Alpha occ. eigenvalues -- -0.47961 -0.30305 -0.30004 Alpha virt. eigenvalues -- 0.15737 0.16931 0.28180 0.28799 0.31319 Alpha virt. eigenvalues -- 0.31945 0.32724 0.32983 0.37696 0.38180 Alpha virt. eigenvalues -- 0.38746 0.38749 0.41747 0.53965 0.53997 Alpha virt. eigenvalues -- 0.58249 0.58651 0.87511 0.88085 0.88577 Alpha virt. eigenvalues -- 0.93203 0.98219 0.99680 1.06190 1.07149 Alpha virt. eigenvalues -- 1.07216 1.08328 1.11603 1.13265 1.18278 Alpha virt. eigenvalues -- 1.24257 1.30027 1.30346 1.31630 1.33892 Alpha virt. eigenvalues -- 1.34749 1.38109 1.40389 1.41082 1.43295 Alpha virt. eigenvalues -- 1.46207 1.51077 1.60778 1.64748 1.65678 Alpha virt. eigenvalues -- 1.75794 1.86240 1.97202 2.23269 2.26176 Alpha virt. eigenvalues -- 2.66053 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272340 0.405869 0.439313 -0.046079 -0.051641 0.443323 2 H 0.405869 0.464126 -0.040820 -0.002135 0.002191 -0.040937 3 C 0.439313 -0.040820 5.303059 0.389635 0.396947 -0.105886 4 H -0.046079 -0.002135 0.389635 0.471114 -0.023619 0.003064 5 H -0.051641 0.002191 0.396947 -0.023619 0.469829 0.000609 6 C 0.443323 -0.040937 -0.105886 0.003064 0.000609 5.303445 7 H -0.051699 0.002195 0.000575 -0.000016 0.001810 0.397272 8 H -0.046181 -0.002136 0.003053 -0.000058 -0.000016 0.389831 9 C -0.038245 0.000025 -0.036201 0.000510 -0.003678 -0.035836 10 H 0.000025 0.000003 0.000140 -0.000007 0.000262 0.000122 11 C -0.036184 0.000141 0.099282 -0.006670 -0.011818 -0.016811 12 H 0.000510 -0.000007 -0.006658 -0.000041 -0.000238 0.000124 13 H -0.003676 0.000261 -0.011818 -0.000239 0.000519 0.000320 14 C -0.035870 0.000121 -0.016830 0.000124 0.000320 0.093473 15 H -0.003746 0.000265 0.000320 -0.000005 0.000002 -0.011664 16 H 0.000504 -0.000007 0.000122 0.000000 -0.000005 -0.006392 7 8 9 10 11 12 1 C -0.051699 -0.046181 -0.038245 0.000025 -0.036184 0.000510 2 H 0.002195 -0.002136 0.000025 0.000003 0.000141 -0.000007 3 C 0.000575 0.003053 -0.036201 0.000140 0.099282 -0.006658 4 H -0.000016 -0.000058 0.000510 -0.000007 -0.006670 -0.000041 5 H 0.001810 -0.000016 -0.003678 0.000262 -0.011818 -0.000238 6 C 0.397272 0.389831 -0.035836 0.000122 -0.016811 0.000124 7 H 0.469342 -0.023599 -0.003741 0.000265 0.000320 -0.000005 8 H -0.023599 0.470731 0.000503 -0.000007 0.000122 0.000000 9 C -0.003741 0.000503 5.272345 0.405868 0.439262 -0.046083 10 H 0.000265 -0.000007 0.405868 0.464144 -0.040837 -0.002137 11 C 0.000320 0.000122 0.439262 -0.040837 5.303123 0.389637 12 H -0.000005 0.000000 -0.046083 -0.002137 0.389637 0.471161 13 H 0.000002 -0.000005 -0.051660 0.002193 0.396939 -0.023631 14 C -0.011664 -0.006388 0.443361 -0.040925 -0.105901 0.003065 15 H 0.000519 -0.000245 -0.051697 0.002195 0.000573 -0.000016 16 H -0.000246 -0.000048 -0.046186 -0.002135 0.003054 -0.000058 13 14 15 16 1 C -0.003676 -0.035870 -0.003746 0.000504 2 H 0.000261 0.000121 0.000265 -0.000007 3 C -0.011818 -0.016830 0.000320 0.000122 4 H -0.000239 0.000124 -0.000005 0.000000 5 H 0.000519 0.000320 0.000002 -0.000005 6 C 0.000320 0.093473 -0.011664 -0.006392 7 H 0.000002 -0.011664 0.000519 -0.000246 8 H -0.000005 -0.006388 -0.000245 -0.000048 9 C -0.051660 0.443361 -0.051697 -0.046186 10 H 0.002193 -0.040925 0.002195 -0.002135 11 C 0.396939 -0.105901 0.000573 0.003054 12 H -0.023631 0.003065 -0.000016 -0.000058 13 H 0.469902 0.000607 0.001811 -0.000016 14 C 0.000607 5.303481 0.397277 0.389829 15 H 0.001811 0.397277 0.469347 -0.023597 16 H -0.000016 0.389829 -0.023597 0.470741 Mulliken charges: 1 1 C -0.248563 2 H 0.210843 3 C -0.414234 4 H 0.214421 5 H 0.218528 6 C -0.414056 7 H 0.218672 8 H 0.214444 9 C -0.248549 10 H 0.210831 11 C -0.414230 12 H 0.214377 13 H 0.218493 14 C -0.414080 15 H 0.218661 16 H 0.214442 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037720 3 C 0.018715 6 C 0.019059 9 C -0.037717 11 C 0.018640 14 C 0.019023 Electronic spatial extent (au): = 595.0851 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -0.0016 Z= 0.0000 Tot= 0.0016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9699 YY= -35.6204 ZZ= -36.6057 XY= -0.0087 XZ= 1.9068 YZ= 0.0019 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2379 YY= 3.1116 ZZ= 2.1263 XY= -0.0087 XZ= 1.9068 YZ= 0.0019 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0029 YYY= -0.0636 ZZZ= 0.0001 XYY= -0.0006 XXY= 0.0623 XXZ= 0.0002 XZZ= -0.0001 YZZ= -0.0031 YYZ= 0.0003 XYZ= -0.0127 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -442.5462 YYYY= -307.7707 ZZZZ= -87.0868 XXXY= -0.0646 XXXZ= 13.5941 YYYX= -0.0240 YYYZ= 0.0130 ZZZX= 2.5977 ZZZY= 0.0018 XXYY= -116.5140 XXZZ= -78.8399 YYZZ= -68.7560 XXYZ= 0.0041 YYXZ= 4.1356 ZZXY= -0.0022 N-N= 2.276563632636D+02 E-N=-9.935844468621D+02 KE= 2.311145846867D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023309 -0.000161512 -0.000005017 2 1 0.000017589 0.000008884 0.000010971 3 6 0.012026757 0.000091305 0.002940147 4 1 -0.000034698 -0.000005307 -0.000025781 5 1 -0.000003153 -0.000002661 -0.000048338 6 6 0.010301438 0.000073848 0.002381360 7 1 -0.000016744 -0.000014124 -0.000014742 8 1 -0.000025363 -0.000013668 0.000006101 9 6 -0.000004915 -0.000139318 -0.000001104 10 1 -0.000016827 0.000025824 -0.000010374 11 6 -0.011946547 0.000098488 -0.002871018 12 1 -0.000020724 -0.000009213 0.000006195 13 1 -0.000023781 -0.000008738 0.000024009 14 6 -0.010285813 0.000073005 -0.002402321 15 1 0.000015249 -0.000012138 0.000006342 16 1 0.000040842 -0.000004676 0.000003569 ------------------------------------------------------------------- Cartesian Forces: Max 0.012026757 RMS 0.003315669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012218635 RMS 0.001727489 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071887 RMS(Int)= 0.00014019 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440297 -0.000292 0.305180 2 1 0 -1.803575 -0.000944 1.317986 3 6 0 -1.068285 -1.209117 -0.253201 4 1 0 -1.355852 -2.130047 0.219237 5 1 0 -0.895441 -1.276303 -1.309933 6 6 0 -1.074152 1.206980 -0.253837 7 1 0 -0.895496 1.274247 -1.309530 8 1 0 -1.360468 2.128368 0.218386 9 6 0 1.440323 0.001774 -0.305185 10 1 0 1.803664 0.001625 -1.317970 11 6 0 1.070121 -1.207635 0.253128 12 1 0 1.359809 -2.128065 -0.219016 13 1 0 0.897622 -1.274967 1.309944 14 6 0 1.072178 1.208438 0.253868 15 1 0 0.893470 1.275389 1.309580 16 1 0 1.356936 2.130272 -0.218405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.382548 2.113992 0.000000 4 H 2.133161 2.437373 1.074246 0.000000 5 H 2.129240 3.058955 1.072880 1.810861 0.000000 6 C 1.379880 2.112289 2.416105 3.382145 2.704436 7 H 2.128038 3.058523 2.704215 3.760090 2.550550 8 H 2.131924 2.437095 3.383278 4.258417 3.760824 9 C 2.944575 3.627336 2.786050 3.555035 2.845838 10 H 3.627382 4.467711 3.293588 4.109693 2.986358 11 C 2.786141 3.293653 2.197533 2.595638 2.512231 12 H 3.555670 4.110233 2.596397 2.750797 2.646082 13 H 2.846087 2.986581 2.512479 2.645552 3.174717 14 C 2.788582 3.296195 3.268527 4.128197 3.534252 15 H 2.843000 2.983814 3.530373 4.224369 4.071017 16 H 3.554991 4.109916 4.127279 5.069623 4.227221 6 7 8 9 10 6 C 0.000000 7 H 1.072815 0.000000 8 H 1.074209 1.811146 0.000000 9 C 2.788861 2.843228 3.555413 0.000000 10 H 3.296527 2.984142 4.110372 1.075988 0.000000 11 C 3.268836 3.530621 4.127697 1.382546 2.113941 12 H 4.128911 4.225085 5.070350 2.133101 2.437270 13 H 3.534596 4.071291 4.227666 2.129139 3.058845 14 C 2.205561 2.514018 2.601018 1.379895 2.112379 15 H 2.514058 3.171772 2.645470 2.128053 3.058586 16 H 2.600753 2.645144 2.752286 2.131898 2.437159 11 12 13 14 15 11 C 0.000000 12 H 1.074257 0.000000 13 H 1.072916 1.810831 0.000000 14 C 2.416074 3.382100 2.704269 0.000000 15 H 2.704202 3.759996 2.550360 1.072822 0.000000 16 H 3.383228 4.258338 3.760648 1.074201 1.811178 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440297 0.000310 0.305180 2 1 0 1.803575 0.000964 1.317986 3 6 0 1.068279 1.209133 -0.253201 4 1 0 1.355841 2.130064 0.219237 5 1 0 0.895434 1.276318 -1.309933 6 6 0 1.074158 -1.206965 -0.253837 7 1 0 0.895503 -1.274232 -1.309530 8 1 0 1.360479 -2.128350 0.218386 9 6 0 -1.440323 -0.001771 -0.305185 10 1 0 -1.803664 -0.001625 -1.317970 11 6 0 -1.070127 1.207640 0.253128 12 1 0 -1.359821 2.128068 -0.219016 13 1 0 -0.897629 1.274973 1.309944 14 6 0 -1.072171 -1.208434 0.253868 15 1 0 -0.893463 -1.275383 1.309580 16 1 0 -1.356925 -2.130269 -0.218405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613179 3.6615872 2.3290721 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6957091596 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000013 -0.000003 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615127308 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155163 0.000116049 -0.000010741 2 1 0.000020164 0.000016955 0.000012545 3 6 0.012218577 -0.000036880 0.002878580 4 1 -0.000077883 -0.000006597 -0.000045567 5 1 -0.000086164 -0.000014795 -0.000066723 6 6 0.010102214 -0.000066545 0.002422860 7 1 -0.000002127 -0.000018065 -0.000008607 8 1 -0.000009476 -0.000013628 0.000018381 9 6 0.000126577 0.000138440 0.000004661 10 1 -0.000019421 0.000033893 -0.000011952 11 6 -0.012138064 -0.000029876 -0.002809449 12 1 0.000022323 -0.000010404 0.000025969 13 1 0.000059214 -0.000020719 0.000042370 14 6 -0.010086352 -0.000067067 -0.002443826 15 1 0.000000640 -0.000016101 0.000000208 16 1 0.000024941 -0.000004660 -0.000008708 ------------------------------------------------------------------- Cartesian Forces: Max 0.012218577 RMS 0.003318361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012143450 RMS 0.001710419 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00071924 RMS(Int)= 0.00014017 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440295 -0.000230 0.305180 2 1 0 -1.803574 -0.000785 1.317986 3 6 0 -1.069369 -1.209196 -0.253569 4 1 0 -1.357536 -2.130042 0.218667 5 1 0 -0.896526 -1.276344 -1.310304 6 6 0 -1.073068 1.206905 -0.253469 7 1 0 -0.894410 1.274208 -1.309160 8 1 0 -1.358782 2.128375 0.218955 9 6 0 1.440322 0.001836 -0.305185 10 1 0 1.803663 0.001785 -1.317970 11 6 0 1.071205 -1.207713 0.253496 12 1 0 1.361494 -2.128057 -0.218446 13 1 0 0.898708 -1.275006 1.310314 14 6 0 1.071093 1.208361 0.253500 15 1 0 0.892383 1.275349 1.309210 16 1 0 1.355251 2.130277 -0.218974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075987 0.000000 3 C 1.382529 2.114025 0.000000 4 H 2.133175 2.437455 1.074246 0.000000 5 H 2.129305 3.059035 1.072880 1.810824 0.000000 6 C 1.379898 2.112256 2.416104 3.382167 2.704550 7 H 2.127975 3.058444 2.704104 3.760008 2.550553 8 H 2.131910 2.437013 3.383256 4.258418 3.760908 9 C 2.944572 3.627334 2.787080 3.556309 2.846905 10 H 3.627380 4.467709 3.294501 4.110854 2.987423 11 C 2.787171 3.294567 2.199813 2.598209 2.514388 12 H 3.556944 4.111394 2.598968 2.753941 2.648815 13 H 2.847154 2.987645 2.514635 2.648285 3.176556 14 C 2.787550 3.295281 3.268529 4.128485 3.534228 15 H 2.841930 2.982747 3.530399 4.224702 4.071017 16 H 3.553713 4.108752 4.126992 5.069622 4.226886 6 7 8 9 10 6 C 0.000000 7 H 1.072815 0.000000 8 H 1.074209 1.811182 0.000000 9 C 2.787829 2.842158 3.554135 0.000000 10 H 3.295612 2.983075 4.109208 1.075988 0.000000 11 C 3.268837 3.530647 4.127410 1.382527 2.113973 12 H 4.129199 4.225418 5.070349 2.133116 2.437353 13 H 3.534572 4.071291 4.227331 2.129204 3.058924 14 C 2.203281 2.511861 2.598445 1.379913 2.112345 15 H 2.511901 3.169935 2.642736 2.127990 3.058508 16 H 2.598179 2.642410 2.749138 2.131884 2.437078 11 12 13 14 15 11 C 0.000000 12 H 1.074257 0.000000 13 H 1.072916 1.810794 0.000000 14 C 2.416074 3.382122 2.704383 0.000000 15 H 2.704090 3.759915 2.550363 1.072822 0.000000 16 H 3.383207 4.258339 3.760733 1.074201 1.811214 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.440295 0.000227 0.305180 2 1 0 1.803574 0.000784 1.317986 3 6 0 1.069363 1.209191 -0.253569 4 1 0 1.357526 2.130039 0.218667 5 1 0 0.896520 1.276338 -1.310304 6 6 0 1.073074 -1.206910 -0.253469 7 1 0 0.894416 -1.274213 -1.309160 8 1 0 1.358793 -2.128379 0.218955 9 6 0 -1.440322 -0.001853 -0.305185 10 1 0 -1.803663 -0.001803 -1.317970 11 6 0 -1.071211 1.207698 0.253496 12 1 0 -1.361504 2.128040 -0.218446 13 1 0 -0.898714 1.274992 1.310314 14 6 0 -1.071087 -1.208376 0.253500 15 1 0 -0.892377 -1.275363 1.309210 16 1 0 -1.355240 -2.130294 -0.218974 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613126 3.6615939 2.3290735 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 227.6956893420 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.10D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.615119375 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000155577 -0.000438030 -0.000011186 2 1 0.000020434 0.000000861 0.000012607 3 6 0.011827851 0.000230926 0.002981532 4 1 -0.000018661 -0.000005247 -0.000013334 5 1 0.000011499 0.000001529 -0.000042282 6 6 0.010488319 0.000201206 0.002319095 7 1 -0.000099724 -0.000002221 -0.000033114 8 1 -0.000067539 -0.000012481 -0.000013333 9 6 0.000127701 -0.000415595 0.000005029 10 1 -0.000019653 0.000017796 -0.000012006 11 6 -0.011747865 0.000238428 -0.002912362 12 1 -0.000036729 -0.000009186 -0.000006269 13 1 -0.000038444 -0.000004577 0.000017953 14 6 -0.010472895 0.000200109 -0.002340046 15 1 0.000098214 -0.000000098 0.000024709 16 1 0.000083069 -0.000003420 0.000023008 ------------------------------------------------------------------- Cartesian Forces: Max 0.011827851 RMS 0.003311781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012057552 RMS 0.001709780 Search for a saddle point. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- -0.04980 0.00790 0.01522 0.01789 0.02378 Eigenvalues --- 0.02414 0.03566 0.04675 0.06017 0.06102 Eigenvalues --- 0.06200 0.06349 0.06734 0.07174 0.07295 Eigenvalues --- 0.07922 0.07985 0.08006 0.08302 0.08362 Eigenvalues --- 0.08958 0.09372 0.11165 0.13932 0.15180 Eigenvalues --- 0.15479 0.16911 0.22054 0.36483 0.36484 Eigenvalues --- 0.36697 0.36699 0.36703 0.36704 0.36864 Eigenvalues --- 0.36869 0.36876 0.36877 0.44558 0.48104 Eigenvalues --- 0.48893 0.48961 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A25 1 -0.61890 0.61332 -0.11301 -0.11298 0.11107 A12 R2 R11 R12 R3 1 0.11106 -0.09057 -0.09056 0.08886 0.08885 RFO step: Lambda0=2.157318470D-05 Lambda=-7.10334864D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.667 Iteration 1 RMS(Cart)= 0.03292892 RMS(Int)= 0.00151352 Iteration 2 RMS(Cart)= 0.00204126 RMS(Int)= 0.00018747 Iteration 3 RMS(Cart)= 0.00000093 RMS(Int)= 0.00018747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03332 0.00000 0.00000 0.00014 0.00014 2.03346 R2 2.61262 -0.00009 0.00000 0.00030 0.00031 2.61293 R3 2.60761 0.00006 0.00000 0.00485 0.00484 2.61246 R4 2.03003 0.00000 0.00000 0.00056 0.00056 2.03059 R5 2.02745 0.00005 0.00000 0.00019 0.00019 2.02764 R6 4.15739 -0.01222 0.00000 -0.19990 -0.19989 3.95750 R7 2.02733 0.00001 0.00000 0.00023 0.00023 2.02756 R8 2.02996 0.00000 0.00000 0.00058 0.00058 2.03054 R9 4.16825 -0.01063 0.00000 -0.21440 -0.21440 3.95385 R10 2.03332 0.00000 0.00000 0.00014 0.00014 2.03347 R11 2.61262 -0.00006 0.00000 0.00036 0.00036 2.61297 R12 2.60764 0.00004 0.00000 0.00481 0.00481 2.61245 R13 2.03005 0.00000 0.00000 0.00055 0.00055 2.03061 R14 2.02752 0.00003 0.00000 0.00015 0.00015 2.02767 R15 2.02734 0.00000 0.00000 0.00021 0.00021 2.02755 R16 2.02995 0.00001 0.00000 0.00059 0.00059 2.03054 A1 2.06067 0.00000 0.00000 0.00277 0.00270 2.06337 A2 2.06169 0.00001 0.00000 0.00295 0.00288 2.06457 A3 2.12935 -0.00001 0.00000 -0.01477 -0.01533 2.11402 A4 2.09432 -0.00002 0.00000 -0.00709 -0.00730 2.08702 A5 2.08974 -0.00002 0.00000 -0.00504 -0.00553 2.08421 A6 1.73935 0.00016 0.00000 0.01742 0.01764 1.75699 A7 2.00708 0.00000 0.00000 -0.00584 -0.00608 2.00100 A8 1.73149 -0.00007 0.00000 0.00812 0.00805 1.73955 A9 1.64112 -0.00002 0.00000 0.01411 0.01411 1.65523 A10 2.09168 0.00001 0.00000 -0.00672 -0.00737 2.08431 A11 2.09625 0.00000 0.00000 -0.00759 -0.00788 2.08837 A12 1.73754 -0.00016 0.00000 0.02032 0.02052 1.75806 A13 2.00779 0.00000 0.00000 -0.00675 -0.00711 2.00068 A14 1.63521 0.00004 0.00000 0.01877 0.01880 1.65401 A15 1.72880 0.00010 0.00000 0.00848 0.00844 1.73724 A16 2.06059 0.00001 0.00000 0.00282 0.00276 2.06335 A17 2.06181 -0.00001 0.00000 0.00287 0.00280 2.06461 A18 2.12928 0.00000 0.00000 -0.01474 -0.01529 2.11399 A19 1.73927 0.00018 0.00000 0.01748 0.01770 1.75697 A20 1.73233 -0.00012 0.00000 0.00774 0.00767 1.74000 A21 1.64136 -0.00003 0.00000 0.01395 0.01396 1.65532 A22 2.09421 -0.00001 0.00000 -0.00705 -0.00725 2.08696 A23 2.08953 -0.00001 0.00000 -0.00494 -0.00543 2.08410 A24 2.00696 0.00001 0.00000 -0.00581 -0.00604 2.00092 A25 1.73779 -0.00019 0.00000 0.02018 0.02038 1.75818 A26 1.63525 0.00004 0.00000 0.01877 0.01880 1.65405 A27 1.72851 0.00013 0.00000 0.00862 0.00858 1.73709 A28 2.09167 0.00002 0.00000 -0.00672 -0.00736 2.08430 A29 2.09620 0.00000 0.00000 -0.00755 -0.00784 2.08835 A30 2.00785 -0.00001 0.00000 -0.00678 -0.00714 2.00071 D1 0.25209 0.00007 0.00000 0.02479 0.02472 0.27681 D2 2.92377 -0.00002 0.00000 -0.01988 -0.01985 2.90392 D3 -1.60837 0.00006 0.00000 0.00609 0.00610 -1.60227 D4 3.12162 0.00007 0.00000 -0.01294 -0.01291 3.10871 D5 -0.48989 -0.00001 0.00000 -0.05761 -0.05748 -0.54737 D6 1.26115 0.00006 0.00000 -0.03164 -0.03153 1.22962 D7 -2.93017 0.00000 0.00000 0.02577 0.02568 -2.90449 D8 -0.24717 0.00002 0.00000 -0.02796 -0.02787 -0.27504 D9 1.60954 0.00004 0.00000 -0.00707 -0.00708 1.60246 D10 0.48364 0.00000 0.00000 0.06355 0.06338 0.54701 D11 -3.11655 0.00002 0.00000 0.00982 0.00982 -3.10672 D12 -1.25984 0.00004 0.00000 0.03071 0.03061 -1.22922 D13 -0.95919 0.00000 0.00000 -0.00467 -0.00453 -0.96372 D14 -3.10211 0.00000 0.00000 -0.00489 -0.00484 -3.10695 D15 1.15398 0.00001 0.00000 -0.00318 -0.00305 1.15093 D16 -3.10200 -0.00001 0.00000 -0.00492 -0.00488 -3.10687 D17 1.03827 -0.00001 0.00000 -0.00513 -0.00519 1.03308 D18 -0.98882 0.00001 0.00000 -0.00343 -0.00340 -0.99222 D19 1.15416 0.00000 0.00000 -0.00326 -0.00313 1.15103 D20 -0.98876 0.00000 0.00000 -0.00347 -0.00344 -0.99220 D21 -3.01586 0.00002 0.00000 -0.00177 -0.00165 -3.01750 D22 0.96019 0.00001 0.00000 0.00223 0.00213 0.96232 D23 -1.15347 0.00002 0.00000 0.00114 0.00101 -1.15246 D24 3.10361 0.00000 0.00000 0.00288 0.00285 3.10645 D25 -1.15342 0.00002 0.00000 0.00112 0.00099 -1.15243 D26 3.01611 0.00002 0.00000 0.00002 -0.00013 3.01597 D27 0.99000 0.00000 0.00000 0.00176 0.00171 0.99170 D28 3.10368 -0.00001 0.00000 0.00284 0.00281 3.10648 D29 0.99002 0.00000 0.00000 0.00174 0.00169 0.99171 D30 -1.03609 -0.00002 0.00000 0.00348 0.00353 -1.03256 D31 -1.60850 0.00007 0.00000 0.00616 0.00617 -1.60233 D32 0.25289 0.00004 0.00000 0.02445 0.02439 0.27727 D33 2.92346 0.00001 0.00000 -0.01969 -0.01965 2.90381 D34 1.26096 0.00007 0.00000 -0.03155 -0.03145 1.22951 D35 3.12234 0.00004 0.00000 -0.01327 -0.01324 3.10910 D36 -0.49027 0.00000 0.00000 -0.05740 -0.05727 -0.54754 D37 1.60946 0.00006 0.00000 -0.00701 -0.00702 1.60244 D38 -2.93005 0.00000 0.00000 0.02573 0.02565 -2.90440 D39 -0.24705 0.00002 0.00000 -0.02799 -0.02790 -0.27495 D40 -1.25981 0.00006 0.00000 0.03073 0.03064 -1.22918 D41 0.48386 0.00000 0.00000 0.06348 0.06331 0.54716 D42 -3.11632 0.00002 0.00000 0.00975 0.00976 -3.10657 Item Value Threshold Converged? Maximum Force 0.012219 0.000450 NO RMS Force 0.001727 0.000300 NO Maximum Displacement 0.104965 0.001800 NO RMS Displacement 0.034388 0.001200 NO Predicted change in Energy=-3.541108D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.413605 -0.001120 0.310100 2 1 0 -1.781849 -0.002357 1.321191 3 6 0 -1.017580 -1.204893 -0.243035 4 1 0 -1.313866 -2.126182 0.223961 5 1 0 -0.857886 -1.271095 -1.301996 6 6 0 -1.018720 1.203248 -0.241931 7 1 0 -0.858745 1.270487 -1.300741 8 1 0 -1.313573 2.124576 0.225826 9 6 0 1.413664 0.001025 -0.310080 10 1 0 1.781946 0.000349 -1.321159 11 6 0 1.019451 -1.203389 0.243017 12 1 0 1.317552 -2.124189 -0.223804 13 1 0 0.859942 -1.269775 1.302012 14 6 0 1.016843 1.204754 0.241951 15 1 0 0.856804 1.271740 1.300767 16 1 0 1.310180 2.126545 -0.225846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076063 0.000000 3 C 1.382702 2.115893 0.000000 4 H 2.129145 2.435889 1.074543 0.000000 5 H 2.126150 3.056880 1.072979 1.807660 0.000000 6 C 1.382452 2.116413 2.408142 3.374800 2.696660 7 H 2.125950 3.057251 2.696568 3.750895 2.541582 8 H 2.129716 2.437817 3.375323 4.250759 3.751330 9 C 2.894490 3.587807 2.714716 3.499947 2.786059 10 H 3.587834 4.436514 3.233003 4.061229 2.930128 11 C 2.714721 3.232989 2.094217 2.509238 2.432291 12 H 3.500242 4.061461 2.509644 2.669242 2.573479 13 H 2.786107 2.930149 2.432379 2.573143 3.119582 14 C 2.714010 3.233350 3.190688 4.065423 3.468171 15 H 2.785022 2.930226 3.468479 4.173391 4.022505 16 H 3.497599 4.060319 4.064141 5.017333 4.171639 6 7 8 9 10 6 C 0.000000 7 H 1.072936 0.000000 8 H 1.074515 1.807414 0.000000 9 C 2.714125 2.785100 3.497783 0.000000 10 H 3.233485 2.930344 4.060510 1.076064 0.000000 11 C 3.190801 3.468554 4.064314 1.382727 2.115899 12 H 4.065751 4.173714 5.017668 2.129135 2.435880 13 H 3.468281 4.022579 4.171806 2.126119 3.056850 14 C 2.092286 2.429414 2.505428 1.382449 2.116432 15 H 2.429444 3.116240 2.567754 2.125943 3.057257 16 H 2.505296 2.567581 2.662347 2.129704 2.437824 11 12 13 14 15 11 C 0.000000 12 H 1.074550 0.000000 13 H 1.072997 1.807635 0.000000 14 C 2.408144 3.374791 2.696598 0.000000 15 H 2.696581 3.750858 2.541517 1.072936 0.000000 16 H 3.375325 4.250741 3.751274 1.074514 1.807426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.417983 0.000675 0.289499 2 1 0 1.800894 0.001821 1.295128 3 6 0 1.014298 1.204554 -0.257837 4 1 0 1.317606 2.125765 0.204783 5 1 0 0.839238 1.270787 -1.314365 6 6 0 1.014769 -1.203588 -0.256709 7 1 0 0.839392 -1.270795 -1.313079 8 1 0 1.316132 -2.124994 0.206726 9 6 0 -1.418007 -0.000674 -0.289494 10 1 0 -1.800955 0.000094 -1.295110 11 6 0 -1.015449 1.203635 0.257790 12 1 0 -1.320046 2.124514 -0.204662 13 1 0 -0.840535 1.269990 1.314352 14 6 0 -1.013541 -1.204508 0.256728 15 1 0 -0.838138 -1.271526 1.313105 16 1 0 -1.313913 -2.126222 -0.206737 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5947912 3.8957201 2.4255399 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 230.5325248816 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.09D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.000004 -0.006530 0.000138 Ang= 0.75 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724521. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.618474222 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003009381 -0.000267728 0.000745142 2 1 0.000141657 0.000077652 -0.000086460 3 6 0.006474819 -0.001461053 0.001134755 4 1 -0.000404451 -0.000451585 -0.000255160 5 1 -0.000908809 -0.000290314 -0.000424527 6 6 0.006729723 0.001723781 0.000986245 7 1 -0.001043206 0.000264051 -0.000485454 8 1 -0.000611957 0.000389473 -0.000234517 9 6 0.002990510 -0.000277046 -0.000746528 10 1 -0.000140740 0.000081299 0.000087041 11 6 -0.006420080 -0.001436073 -0.001108347 12 1 0.000373199 -0.000451670 0.000242825 13 1 0.000897083 -0.000290228 0.000413020 14 6 -0.006728773 0.001729919 -0.000992343 15 1 0.001039874 0.000267459 0.000484164 16 1 0.000620532 0.000392064 0.000240141 ------------------------------------------------------------------- Cartesian Forces: Max 0.006729723 RMS 0.002114495 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003866291 RMS 0.000837153 Search for a saddle point. Step number 2 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04972 0.00816 0.01448 0.01853 0.02389 Eigenvalues --- 0.02438 0.03562 0.04612 0.06028 0.06148 Eigenvalues --- 0.06267 0.06320 0.06892 0.07170 0.07302 Eigenvalues --- 0.07846 0.07996 0.08013 0.08413 0.08454 Eigenvalues --- 0.09087 0.09400 0.11320 0.14175 0.14978 Eigenvalues --- 0.15317 0.16923 0.22066 0.36484 0.36484 Eigenvalues --- 0.36698 0.36700 0.36704 0.36706 0.36865 Eigenvalues --- 0.36869 0.36876 0.36878 0.44423 0.47967 Eigenvalues --- 0.48892 0.49070 Eigenvectors required to have negative eigenvalues: R9 R6 A19 A6 A12 1 0.62594 -0.60753 0.11165 0.11161 -0.11160 A25 R2 R11 R12 R3 1 -0.11159 0.08992 0.08992 -0.08977 -0.08976 RFO step: Lambda0=2.050081452D-09 Lambda=-1.72693840D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02073032 RMS(Int)= 0.00039531 Iteration 2 RMS(Cart)= 0.00028709 RMS(Int)= 0.00028225 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00028225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03346 -0.00013 0.00000 -0.00056 -0.00056 2.03291 R2 2.61293 0.00242 0.00000 0.01099 0.01099 2.62392 R3 2.61246 0.00265 0.00000 0.01192 0.01192 2.62437 R4 2.03059 0.00039 0.00000 0.00236 0.00236 2.03295 R5 2.02764 0.00030 0.00000 0.00159 0.00159 2.02923 R6 3.95750 -0.00387 0.00000 -0.15530 -0.15528 3.80221 R7 2.02756 0.00034 0.00000 0.00179 0.00179 2.02935 R8 2.03054 0.00040 0.00000 0.00241 0.00241 2.03295 R9 3.95385 -0.00362 0.00000 -0.14795 -0.14796 3.80589 R10 2.03347 -0.00013 0.00000 -0.00056 -0.00056 2.03291 R11 2.61297 0.00242 0.00000 0.01094 0.01094 2.62391 R12 2.61245 0.00264 0.00000 0.01193 0.01193 2.62438 R13 2.03061 0.00039 0.00000 0.00235 0.00235 2.03295 R14 2.02767 0.00029 0.00000 0.00156 0.00156 2.02923 R15 2.02755 0.00034 0.00000 0.00179 0.00179 2.02935 R16 2.03054 0.00040 0.00000 0.00242 0.00242 2.03295 A1 2.06337 -0.00003 0.00000 -0.00058 -0.00068 2.06270 A2 2.06457 -0.00019 0.00000 -0.00235 -0.00243 2.06214 A3 2.11402 0.00015 0.00000 -0.00896 -0.00968 2.10434 A4 2.08702 0.00010 0.00000 -0.00597 -0.00637 2.08065 A5 2.08421 -0.00022 0.00000 -0.00894 -0.00977 2.07444 A6 1.75699 0.00008 0.00000 0.02105 0.02119 1.77818 A7 2.00100 -0.00025 0.00000 -0.01302 -0.01354 1.98747 A8 1.73955 0.00017 0.00000 0.01132 0.01127 1.75082 A9 1.65523 0.00051 0.00000 0.02387 0.02394 1.67917 A10 2.08431 -0.00023 0.00000 -0.00955 -0.01045 2.07386 A11 2.08837 0.00001 0.00000 -0.00770 -0.00817 2.08020 A12 1.75806 -0.00001 0.00000 0.01934 0.01947 1.77753 A13 2.00068 -0.00023 0.00000 -0.01271 -0.01338 1.98730 A14 1.65401 0.00064 0.00000 0.02678 0.02685 1.68086 A15 1.73724 0.00031 0.00000 0.01479 0.01478 1.75202 A16 2.06335 -0.00003 0.00000 -0.00056 -0.00066 2.06268 A17 2.06461 -0.00019 0.00000 -0.00237 -0.00245 2.06216 A18 2.11399 0.00016 0.00000 -0.00894 -0.00966 2.10434 A19 1.75697 0.00009 0.00000 0.02109 0.02123 1.77820 A20 1.74000 0.00014 0.00000 0.01087 0.01082 1.75082 A21 1.65532 0.00050 0.00000 0.02375 0.02381 1.67913 A22 2.08696 0.00010 0.00000 -0.00592 -0.00631 2.08065 A23 2.08410 -0.00022 0.00000 -0.00884 -0.00967 2.07443 A24 2.00092 -0.00025 0.00000 -0.01295 -0.01345 1.98748 A25 1.75818 -0.00002 0.00000 0.01922 0.01935 1.77753 A26 1.65405 0.00064 0.00000 0.02675 0.02682 1.68087 A27 1.73709 0.00033 0.00000 0.01494 0.01493 1.75202 A28 2.08430 -0.00023 0.00000 -0.00953 -0.01042 2.07388 A29 2.08835 0.00001 0.00000 -0.00769 -0.00816 2.08020 A30 2.00071 -0.00024 0.00000 -0.01274 -0.01342 1.98729 D1 0.27681 0.00041 0.00000 0.03351 0.03339 0.31020 D2 2.90392 -0.00046 0.00000 -0.03030 -0.03013 2.87379 D3 -1.60227 0.00012 0.00000 0.00827 0.00825 -1.59402 D4 3.10871 0.00015 0.00000 -0.01028 -0.01033 3.09837 D5 -0.54737 -0.00073 0.00000 -0.07409 -0.07385 -0.62122 D6 1.22962 -0.00015 0.00000 -0.03552 -0.03547 1.19415 D7 -2.90449 0.00055 0.00000 0.03298 0.03280 -2.87169 D8 -0.27504 -0.00051 0.00000 -0.03551 -0.03533 -0.31037 D9 1.60246 -0.00013 0.00000 -0.00780 -0.00776 1.59471 D10 0.54701 0.00079 0.00000 0.07649 0.07621 0.62322 D11 -3.10672 -0.00027 0.00000 0.00800 0.00808 -3.09865 D12 -1.22922 0.00011 0.00000 0.03571 0.03565 -1.19357 D13 -0.96372 0.00022 0.00000 0.00525 0.00535 -0.95837 D14 -3.10695 0.00003 0.00000 0.00110 0.00112 -3.10583 D15 1.15093 0.00015 0.00000 0.00700 0.00715 1.15808 D16 -3.10687 0.00003 0.00000 0.00103 0.00106 -3.10581 D17 1.03308 -0.00016 0.00000 -0.00312 -0.00317 1.02992 D18 -0.99222 -0.00004 0.00000 0.00278 0.00286 -0.98936 D19 1.15103 0.00014 0.00000 0.00692 0.00707 1.15810 D20 -0.99220 -0.00005 0.00000 0.00276 0.00284 -0.98936 D21 -3.01750 0.00007 0.00000 0.00867 0.00887 -3.00863 D22 0.96232 -0.00017 0.00000 -0.00459 -0.00470 0.95762 D23 -1.15246 -0.00009 0.00000 -0.00604 -0.00616 -1.15862 D24 3.10645 -0.00005 0.00000 -0.00162 -0.00167 3.10478 D25 -1.15243 -0.00009 0.00000 -0.00604 -0.00617 -1.15861 D26 3.01597 -0.00002 0.00000 -0.00748 -0.00763 3.00834 D27 0.99170 0.00002 0.00000 -0.00307 -0.00314 0.98856 D28 3.10648 -0.00005 0.00000 -0.00164 -0.00169 3.10479 D29 0.99171 0.00002 0.00000 -0.00308 -0.00315 0.98855 D30 -1.03256 0.00006 0.00000 0.00134 0.00134 -1.03122 D31 -1.60233 0.00013 0.00000 0.00832 0.00830 -1.59403 D32 0.27727 0.00040 0.00000 0.03307 0.03295 0.31022 D33 2.90381 -0.00046 0.00000 -0.03015 -0.02999 2.87382 D34 1.22951 -0.00014 0.00000 -0.03540 -0.03536 1.19414 D35 3.10910 0.00013 0.00000 -0.01066 -0.01071 3.09839 D36 -0.54754 -0.00072 0.00000 -0.07388 -0.07365 -0.62119 D37 1.60244 -0.00012 0.00000 -0.00777 -0.00772 1.59472 D38 -2.90440 0.00055 0.00000 0.03292 0.03274 -2.87167 D39 -0.27495 -0.00051 0.00000 -0.03559 -0.03540 -0.31035 D40 -1.22918 0.00012 0.00000 0.03568 0.03562 -1.19356 D41 0.54716 0.00079 0.00000 0.07637 0.07608 0.62324 D42 -3.10657 -0.00027 0.00000 0.00786 0.00794 -3.09863 Item Value Threshold Converged? Maximum Force 0.003866 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.075829 0.001800 NO RMS Displacement 0.020701 0.001200 NO Predicted change in Energy=-9.369314D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.402170 -0.001316 0.308822 2 1 0 -1.773352 -0.001491 1.318526 3 6 0 -0.977453 -1.206711 -0.233964 4 1 0 -1.285299 -2.128096 0.228218 5 1 0 -0.842620 -1.277535 -1.296929 6 6 0 -0.980338 1.205354 -0.234002 7 1 0 -0.847631 1.276506 -1.297276 8 1 0 -1.290894 2.125718 0.228398 9 6 0 1.402248 0.000892 -0.308791 10 1 0 1.773440 0.001276 -1.318492 11 6 0 0.979414 -1.205161 0.233999 12 1 0 1.288724 -2.126069 -0.228157 13 1 0 0.844652 -1.276170 1.296962 14 6 0 0.978515 1.206903 0.234022 15 1 0 0.845704 1.277878 1.297296 16 1 0 1.287620 2.127746 -0.228397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075769 0.000000 3 C 1.388516 2.120433 0.000000 4 H 2.131514 2.439143 1.075793 0.000000 5 H 2.126092 3.055349 1.073821 1.801525 0.000000 6 C 1.388759 2.120304 2.412067 3.379133 2.704352 7 H 2.126004 3.054939 2.704414 3.756328 2.554046 8 H 2.131461 2.438475 3.378921 4.253818 3.756289 9 C 2.871622 3.568277 2.669622 3.470429 2.765904 10 H 3.568285 4.419684 3.194190 4.035148 2.911975 11 C 2.669604 3.194174 2.012044 2.445561 2.380922 12 H 3.470422 4.035142 2.445570 2.614168 2.530792 13 H 2.765843 2.911910 2.380888 2.530748 3.094376 14 C 2.670777 3.195174 3.141713 4.030770 3.439881 15 H 2.768818 2.914908 3.441197 4.157494 4.013798 16 H 3.472244 4.036851 4.031029 4.994057 4.156396 6 7 8 9 10 6 C 0.000000 7 H 1.073883 0.000000 8 H 1.075792 1.801478 0.000000 9 C 2.670775 2.768799 3.472243 0.000000 10 H 3.195187 2.914906 4.036863 1.075769 0.000000 11 C 3.141693 3.441158 4.031016 1.388515 2.120424 12 H 4.030763 4.157468 4.994052 2.131514 2.439134 13 H 3.439826 4.013732 4.156348 2.126087 3.055342 14 C 2.013990 2.384225 2.448360 1.388761 2.120317 15 H 2.384232 3.098255 2.535039 2.126017 3.054955 16 H 2.448361 2.535036 2.618663 2.131458 2.438484 11 12 13 14 15 11 C 0.000000 12 H 1.075793 0.000000 13 H 1.073822 1.801532 0.000000 14 C 2.412065 3.379133 2.704332 0.000000 15 H 2.704434 3.756345 2.554048 1.073884 0.000000 16 H 3.378916 4.253815 3.756273 1.075792 1.801473 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409087 0.000056 0.275714 2 1 0 1.803934 -0.000100 1.276401 3 6 0 0.972785 1.205830 -0.256948 4 1 0 1.292245 2.126940 0.197840 5 1 0 0.813031 1.276774 -1.316446 6 6 0 0.973519 -1.206237 -0.257004 7 1 0 0.815757 -1.277270 -1.316858 8 1 0 1.294053 -2.126878 0.197976 9 6 0 -1.409093 0.000347 -0.275713 10 1 0 -1.803951 0.000295 -1.276396 11 6 0 -0.972525 1.206023 0.256949 12 1 0 -1.291808 2.127206 -0.197817 13 1 0 -0.812716 1.276911 1.316444 14 6 0 -0.973775 -1.206041 0.257000 15 1 0 -0.816034 -1.277134 1.316855 16 1 0 -1.294499 -2.126608 -0.197995 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5929729 4.0589838 2.4806242 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 232.0746903744 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000004 -0.004499 0.000296 Ang= -0.52 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619280863 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001642564 0.000287483 0.000810843 2 1 0.000045227 -0.000041099 0.000141353 3 6 0.000460762 -0.000210674 -0.000638100 4 1 -0.000594856 0.000107188 -0.000015952 5 1 -0.000585201 -0.000184213 -0.000398109 6 6 0.000255258 -0.000075557 -0.000509212 7 1 -0.000342592 0.000202162 -0.000327624 8 1 -0.000488117 -0.000086409 0.000020732 9 6 0.001640401 0.000289160 -0.000809936 10 1 -0.000045191 -0.000038656 -0.000140785 11 6 -0.000461451 -0.000212505 0.000640652 12 1 0.000594033 0.000108088 0.000016433 13 1 0.000588236 -0.000184809 0.000397444 14 6 -0.000254214 -0.000075294 0.000506617 15 1 0.000341971 0.000200411 0.000326630 16 1 0.000488297 -0.000085275 -0.000020987 ------------------------------------------------------------------- Cartesian Forces: Max 0.001642564 RMS 0.000494350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001647631 RMS 0.000343435 Search for a saddle point. Step number 3 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.04939 0.00832 0.01442 0.01967 0.02402 Eigenvalues --- 0.02484 0.03554 0.04528 0.06023 0.06161 Eigenvalues --- 0.06219 0.06400 0.07045 0.07096 0.07284 Eigenvalues --- 0.07745 0.08007 0.08017 0.08448 0.08549 Eigenvalues --- 0.09243 0.09582 0.11506 0.14502 0.14760 Eigenvalues --- 0.15119 0.16980 0.22075 0.36484 0.36484 Eigenvalues --- 0.36698 0.36700 0.36704 0.36706 0.36865 Eigenvalues --- 0.36871 0.36876 0.36880 0.44359 0.47895 Eigenvalues --- 0.48892 0.49060 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A25 A19 1 0.62822 -0.60800 -0.11107 -0.11106 0.11084 A6 R11 R2 R12 R3 1 0.11078 0.09000 0.09000 -0.08993 -0.08992 RFO step: Lambda0=2.143518199D-08 Lambda=-9.01832859D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00512962 RMS(Int)= 0.00000574 Iteration 2 RMS(Cart)= 0.00000448 RMS(Int)= 0.00000379 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R2 2.62392 0.00071 0.00000 0.00100 0.00100 2.62492 R3 2.62437 0.00044 0.00000 0.00049 0.00049 2.62486 R4 2.03295 0.00007 0.00000 0.00011 0.00011 2.03306 R5 2.02923 0.00033 0.00000 0.00083 0.00083 2.03006 R6 3.80221 0.00165 0.00000 0.01679 0.01679 3.81900 R7 2.02935 0.00030 0.00000 0.00073 0.00073 2.03008 R8 2.03295 0.00008 0.00000 0.00012 0.00012 2.03307 R9 3.80589 0.00138 0.00000 0.01565 0.01565 3.82153 R10 2.03291 0.00012 0.00000 0.00031 0.00031 2.03322 R11 2.62391 0.00071 0.00000 0.00101 0.00101 2.62492 R12 2.62438 0.00043 0.00000 0.00048 0.00048 2.62486 R13 2.03295 0.00007 0.00000 0.00011 0.00011 2.03306 R14 2.02923 0.00033 0.00000 0.00083 0.00083 2.03006 R15 2.02935 0.00029 0.00000 0.00073 0.00073 2.03008 R16 2.03295 0.00008 0.00000 0.00012 0.00012 2.03307 A1 2.06270 0.00013 0.00000 0.00018 0.00018 2.06288 A2 2.06214 0.00019 0.00000 0.00066 0.00066 2.06280 A3 2.10434 -0.00037 0.00000 -0.00160 -0.00160 2.10274 A4 2.08065 -0.00038 0.00000 -0.00360 -0.00361 2.07704 A5 2.07444 0.00004 0.00000 0.00033 0.00032 2.07476 A6 1.77818 0.00006 0.00000 0.00052 0.00052 1.77871 A7 1.98747 -0.00005 0.00000 -0.00107 -0.00109 1.98638 A8 1.75082 0.00035 0.00000 0.00352 0.00352 1.75434 A9 1.67917 0.00033 0.00000 0.00408 0.00407 1.68324 A10 2.07386 0.00010 0.00000 0.00117 0.00117 2.07503 A11 2.08020 -0.00036 0.00000 -0.00323 -0.00323 2.07697 A12 1.77753 0.00016 0.00000 0.00069 0.00069 1.77823 A13 1.98730 -0.00003 0.00000 -0.00077 -0.00078 1.98653 A14 1.68086 0.00015 0.00000 0.00210 0.00210 1.68296 A15 1.75202 0.00025 0.00000 0.00249 0.00249 1.75451 A16 2.06268 0.00013 0.00000 0.00020 0.00020 2.06288 A17 2.06216 0.00019 0.00000 0.00064 0.00064 2.06279 A18 2.10434 -0.00037 0.00000 -0.00159 -0.00159 2.10274 A19 1.77820 0.00006 0.00000 0.00050 0.00050 1.77871 A20 1.75082 0.00035 0.00000 0.00351 0.00352 1.75434 A21 1.67913 0.00034 0.00000 0.00410 0.00410 1.68323 A22 2.08065 -0.00038 0.00000 -0.00360 -0.00361 2.07704 A23 2.07443 0.00004 0.00000 0.00034 0.00033 2.07476 A24 1.98748 -0.00005 0.00000 -0.00108 -0.00110 1.98638 A25 1.77753 0.00016 0.00000 0.00070 0.00070 1.77823 A26 1.68087 0.00015 0.00000 0.00210 0.00209 1.68297 A27 1.75202 0.00024 0.00000 0.00249 0.00249 1.75450 A28 2.07388 0.00010 0.00000 0.00115 0.00115 2.07503 A29 2.08020 -0.00036 0.00000 -0.00322 -0.00323 2.07697 A30 1.98729 -0.00003 0.00000 -0.00076 -0.00077 1.98652 D1 0.31020 0.00037 0.00000 0.00477 0.00477 0.31497 D2 2.87379 -0.00038 0.00000 -0.00368 -0.00368 2.87012 D3 -1.59402 0.00007 0.00000 0.00164 0.00164 -1.59238 D4 3.09837 0.00027 0.00000 0.00253 0.00253 3.10090 D5 -0.62122 -0.00048 0.00000 -0.00592 -0.00592 -0.62714 D6 1.19415 -0.00003 0.00000 -0.00061 -0.00061 1.19354 D7 -2.87169 0.00024 0.00000 0.00133 0.00133 -2.87036 D8 -0.31037 -0.00032 0.00000 -0.00417 -0.00417 -0.31454 D9 1.59471 -0.00007 0.00000 -0.00203 -0.00203 1.59268 D10 0.62322 0.00035 0.00000 0.00367 0.00367 0.62688 D11 -3.09865 -0.00020 0.00000 -0.00183 -0.00183 -3.10048 D12 -1.19357 0.00005 0.00000 0.00031 0.00031 -1.19326 D13 -0.95837 -0.00031 0.00000 -0.00095 -0.00095 -0.95932 D14 -3.10583 -0.00005 0.00000 0.00147 0.00147 -3.10435 D15 1.15808 -0.00015 0.00000 0.00082 0.00082 1.15890 D16 -3.10581 -0.00005 0.00000 0.00146 0.00146 -3.10435 D17 1.02992 0.00021 0.00000 0.00388 0.00389 1.03380 D18 -0.98936 0.00011 0.00000 0.00323 0.00323 -0.98613 D19 1.15810 -0.00015 0.00000 0.00081 0.00080 1.15890 D20 -0.98936 0.00011 0.00000 0.00322 0.00323 -0.98613 D21 -3.00863 0.00001 0.00000 0.00257 0.00257 -3.00607 D22 0.95762 0.00032 0.00000 0.00158 0.00158 0.95919 D23 -1.15862 0.00013 0.00000 -0.00047 -0.00047 -1.15909 D24 3.10478 0.00008 0.00000 -0.00074 -0.00074 3.10404 D25 -1.15861 0.00013 0.00000 -0.00049 -0.00049 -1.15909 D26 3.00834 -0.00006 0.00000 -0.00254 -0.00253 3.00581 D27 0.98856 -0.00012 0.00000 -0.00281 -0.00281 0.98575 D28 3.10479 0.00007 0.00000 -0.00075 -0.00075 3.10404 D29 0.98855 -0.00012 0.00000 -0.00280 -0.00280 0.98575 D30 -1.03122 -0.00017 0.00000 -0.00307 -0.00308 -1.03430 D31 -1.59403 0.00007 0.00000 0.00163 0.00163 -1.59239 D32 0.31022 0.00037 0.00000 0.00475 0.00475 0.31497 D33 2.87382 -0.00038 0.00000 -0.00370 -0.00370 2.87012 D34 1.19414 -0.00003 0.00000 -0.00061 -0.00061 1.19354 D35 3.09839 0.00027 0.00000 0.00251 0.00251 3.10090 D36 -0.62119 -0.00049 0.00000 -0.00594 -0.00594 -0.62713 D37 1.59472 -0.00007 0.00000 -0.00203 -0.00203 1.59269 D38 -2.87167 0.00024 0.00000 0.00132 0.00132 -2.87035 D39 -0.31035 -0.00032 0.00000 -0.00418 -0.00418 -0.31453 D40 -1.19356 0.00005 0.00000 0.00030 0.00030 -1.19326 D41 0.62324 0.00035 0.00000 0.00365 0.00365 0.62689 D42 -3.09863 -0.00021 0.00000 -0.00185 -0.00185 -3.10048 Item Value Threshold Converged? Maximum Force 0.001648 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.015911 0.001800 NO RMS Displacement 0.005130 0.001200 NO Predicted change in Energy=-4.510672D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407510 -0.001173 0.308064 2 1 0 -1.777775 -0.001449 1.318281 3 6 0 -0.981728 -1.206599 -0.235173 4 1 0 -1.293640 -2.126427 0.227516 5 1 0 -0.851007 -1.278784 -1.299006 6 6 0 -0.984281 1.205050 -0.235327 7 1 0 -0.853398 1.277567 -1.299127 8 1 0 -1.297855 2.124239 0.227521 9 6 0 1.407581 0.001037 -0.308034 10 1 0 1.777854 0.001332 -1.318248 11 6 0 0.983695 -1.205051 0.235219 12 1 0 1.297058 -2.124394 -0.227454 13 1 0 0.853072 -1.277427 1.299051 14 6 0 0.982453 1.206600 0.235338 15 1 0 0.851459 1.278927 1.299137 16 1 0 1.294580 2.126275 -0.227523 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075935 0.000000 3 C 1.389046 2.121155 0.000000 4 H 2.129826 2.437147 1.075850 0.000000 5 H 2.127125 3.056252 1.074262 1.801303 0.000000 6 C 1.389017 2.121078 2.411650 3.377671 2.705293 7 H 2.127270 3.056335 2.705466 3.756544 2.556352 8 H 2.129762 2.436931 3.377647 4.250668 3.756398 9 C 2.881721 3.576507 2.678151 3.479872 2.778703 10 H 3.576512 4.426488 3.201163 4.043615 2.924035 11 C 2.678150 3.201156 2.020930 2.456674 2.392784 12 H 3.479875 4.043611 2.456679 2.630346 2.545086 13 H 2.778688 2.924012 2.392770 2.545066 3.107054 14 C 2.678792 3.201720 3.146890 4.036053 3.448611 15 H 2.779176 2.924483 3.448553 4.164883 4.023757 16 H 3.480543 4.044266 4.036048 4.999142 4.164859 6 7 8 9 10 6 C 0.000000 7 H 1.074272 0.000000 8 H 1.075855 1.801402 0.000000 9 C 2.678794 2.779176 3.480544 0.000000 10 H 3.201726 2.924488 4.044270 1.075935 0.000000 11 C 3.146892 3.448553 4.036050 1.389047 2.121158 12 H 4.036058 4.164886 4.999145 2.129827 2.437151 13 H 3.448605 4.023750 4.164852 2.127128 3.056256 14 C 2.022269 2.393735 2.458033 1.389017 2.121076 15 H 2.393737 3.107654 2.546068 2.127269 3.056331 16 H 2.458033 2.546066 2.632069 2.129763 2.436928 11 12 13 14 15 11 C 0.000000 12 H 1.075850 0.000000 13 H 1.074262 1.801303 0.000000 14 C 2.411651 3.377672 2.705294 0.000000 15 H 2.705468 3.756545 2.556354 1.074271 0.000000 16 H 3.377649 4.250669 3.756401 1.075856 1.801401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413923 0.000050 0.277305 2 1 0 1.806114 0.000043 1.279215 3 6 0 0.977351 1.205805 -0.256554 4 1 0 1.299993 2.125392 0.199205 5 1 0 0.823537 1.278085 -1.317288 6 6 0 0.978009 -1.205845 -0.256704 7 1 0 0.823919 -1.278267 -1.317398 8 1 0 1.300872 -2.125276 0.199223 9 6 0 -1.413925 0.000044 -0.277304 10 1 0 -1.806123 0.000032 -1.279210 11 6 0 -0.977355 1.205804 0.256553 12 1 0 -1.300005 2.125388 -0.199204 13 1 0 -0.823526 1.278085 1.317284 14 6 0 -0.978003 -1.205847 0.256704 15 1 0 -0.823916 -1.278269 1.317398 16 1 0 -1.300863 -2.125281 -0.199222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930474 4.0285140 2.4701330 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7305902511 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000658 -0.000053 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619320333 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335106 0.000197536 0.000271498 2 1 0.000038200 -0.000003122 -0.000045467 3 6 0.000201546 -0.000324317 -0.000176746 4 1 -0.000088136 -0.000099206 0.000011515 5 1 0.000049999 0.000015287 0.000008632 6 6 -0.000057561 0.000137057 -0.000104564 7 1 0.000091700 -0.000026350 0.000037245 8 1 -0.000045089 0.000103268 0.000011772 9 6 -0.000335537 0.000196152 -0.000271130 10 1 -0.000038249 -0.000003739 0.000045264 11 6 -0.000201655 -0.000323242 0.000175915 12 1 0.000088113 -0.000099151 -0.000011605 13 1 -0.000048903 0.000015354 -0.000008534 14 6 0.000057660 0.000138089 0.000104821 15 1 -0.000092138 -0.000026443 -0.000036889 16 1 0.000044942 0.000102826 -0.000011728 ------------------------------------------------------------------- Cartesian Forces: Max 0.000335537 RMS 0.000141701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000366544 RMS 0.000093526 Search for a saddle point. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.04955 0.00824 0.01441 0.01961 0.02403 Eigenvalues --- 0.02404 0.03559 0.04527 0.06035 0.06132 Eigenvalues --- 0.06201 0.06229 0.07042 0.07114 0.07307 Eigenvalues --- 0.07734 0.07998 0.08006 0.08353 0.08535 Eigenvalues --- 0.09252 0.10513 0.11522 0.14744 0.15106 Eigenvalues --- 0.15391 0.16975 0.22075 0.36484 0.36493 Eigenvalues --- 0.36698 0.36701 0.36704 0.36709 0.36865 Eigenvalues --- 0.36871 0.36876 0.36899 0.44391 0.47882 Eigenvalues --- 0.48892 0.48953 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A25 A19 1 -0.63606 0.59831 0.11087 0.11086 -0.11079 A6 R2 R11 R12 R3 1 -0.11075 -0.09071 -0.09071 0.08953 0.08953 RFO step: Lambda0=1.930787238D-07 Lambda=-4.47230848D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00092537 RMS(Int)= 0.00000043 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03309 R2 2.62492 0.00037 0.00000 0.00050 0.00050 2.62542 R3 2.62486 0.00015 0.00000 0.00050 0.00050 2.62536 R4 2.03306 0.00012 0.00000 0.00029 0.00029 2.03335 R5 2.03006 0.00000 0.00000 -0.00001 -0.00001 2.03005 R6 3.81900 -0.00029 0.00000 -0.00041 -0.00041 3.81859 R7 2.03008 -0.00003 0.00000 -0.00006 -0.00006 2.03002 R8 2.03307 0.00011 0.00000 0.00027 0.00027 2.03334 R9 3.82153 -0.00022 0.00000 -0.00307 -0.00307 3.81846 R10 2.03322 -0.00006 0.00000 -0.00014 -0.00014 2.03309 R11 2.62492 0.00037 0.00000 0.00050 0.00050 2.62542 R12 2.62486 0.00015 0.00000 0.00050 0.00050 2.62536 R13 2.03306 0.00012 0.00000 0.00029 0.00029 2.03335 R14 2.03006 0.00000 0.00000 -0.00001 -0.00001 2.03005 R15 2.03008 -0.00003 0.00000 -0.00005 -0.00005 2.03002 R16 2.03307 0.00011 0.00000 0.00027 0.00027 2.03334 A1 2.06288 -0.00006 0.00000 -0.00028 -0.00028 2.06260 A2 2.06280 -0.00004 0.00000 -0.00021 -0.00021 2.06259 A3 2.10274 0.00013 0.00000 0.00089 0.00089 2.10363 A4 2.07704 0.00005 0.00000 0.00000 0.00000 2.07703 A5 2.07476 -0.00003 0.00000 0.00021 0.00021 2.07497 A6 1.77871 -0.00009 0.00000 -0.00115 -0.00115 1.77756 A7 1.98638 -0.00001 0.00000 0.00002 0.00002 1.98640 A8 1.75434 0.00003 0.00000 0.00076 0.00076 1.75509 A9 1.68324 0.00005 0.00000 0.00003 0.00003 1.68328 A10 2.07503 -0.00002 0.00000 0.00005 0.00005 2.07508 A11 2.07697 0.00006 0.00000 0.00013 0.00013 2.07710 A12 1.77823 -0.00007 0.00000 -0.00067 -0.00067 1.77756 A13 1.98653 0.00000 0.00000 -0.00005 -0.00005 1.98648 A14 1.68296 -0.00001 0.00000 0.00008 0.00008 1.68304 A15 1.75451 0.00001 0.00000 0.00038 0.00038 1.75488 A16 2.06288 -0.00006 0.00000 -0.00028 -0.00028 2.06260 A17 2.06279 -0.00004 0.00000 -0.00020 -0.00020 2.06259 A18 2.10274 0.00013 0.00000 0.00089 0.00089 2.10363 A19 1.77871 -0.00009 0.00000 -0.00115 -0.00115 1.77756 A20 1.75434 0.00003 0.00000 0.00076 0.00076 1.75510 A21 1.68323 0.00005 0.00000 0.00005 0.00004 1.68327 A22 2.07704 0.00005 0.00000 0.00000 0.00000 2.07703 A23 2.07476 -0.00003 0.00000 0.00021 0.00021 2.07498 A24 1.98638 -0.00001 0.00000 0.00002 0.00002 1.98640 A25 1.77823 -0.00007 0.00000 -0.00067 -0.00067 1.77756 A26 1.68297 -0.00001 0.00000 0.00007 0.00007 1.68304 A27 1.75450 0.00001 0.00000 0.00038 0.00038 1.75488 A28 2.07503 -0.00002 0.00000 0.00005 0.00005 2.07508 A29 2.07697 0.00006 0.00000 0.00013 0.00013 2.07710 A30 1.98652 0.00000 0.00000 -0.00004 -0.00004 1.98648 D1 0.31497 0.00000 0.00000 0.00014 0.00014 0.31511 D2 2.87012 0.00002 0.00000 0.00057 0.00057 2.87069 D3 -1.59238 0.00001 0.00000 -0.00002 -0.00002 -1.59241 D4 3.10090 0.00011 0.00000 0.00136 0.00136 3.10226 D5 -0.62714 0.00013 0.00000 0.00179 0.00179 -0.62535 D6 1.19354 0.00011 0.00000 0.00120 0.00120 1.19474 D7 -2.87036 -0.00004 0.00000 -0.00066 -0.00066 -2.87102 D8 -0.31454 0.00003 0.00000 -0.00042 -0.00042 -0.31496 D9 1.59268 0.00002 0.00000 -0.00035 -0.00035 1.59233 D10 0.62688 -0.00014 0.00000 -0.00186 -0.00186 0.62502 D11 -3.10048 -0.00007 0.00000 -0.00163 -0.00163 -3.10210 D12 -1.19326 -0.00008 0.00000 -0.00155 -0.00155 -1.19482 D13 -0.95932 0.00008 0.00000 0.00039 0.00039 -0.95893 D14 -3.10435 0.00005 0.00000 0.00052 0.00052 -3.10383 D15 1.15890 0.00004 0.00000 0.00033 0.00033 1.15923 D16 -3.10435 0.00005 0.00000 0.00052 0.00052 -3.10383 D17 1.03380 0.00001 0.00000 0.00066 0.00066 1.03446 D18 -0.98613 0.00000 0.00000 0.00046 0.00046 -0.98567 D19 1.15890 0.00004 0.00000 0.00033 0.00033 1.15923 D20 -0.98613 0.00000 0.00000 0.00046 0.00046 -0.98567 D21 -3.00607 0.00000 0.00000 0.00026 0.00026 -3.00580 D22 0.95919 -0.00008 0.00000 -0.00009 -0.00009 0.95910 D23 -1.15909 -0.00004 0.00000 0.00001 0.00001 -1.15909 D24 3.10404 -0.00003 0.00000 -0.00005 -0.00005 3.10399 D25 -1.15909 -0.00004 0.00000 0.00001 0.00001 -1.15909 D26 3.00581 0.00000 0.00000 0.00010 0.00010 3.00591 D27 0.98575 0.00001 0.00000 0.00005 0.00005 0.98581 D28 3.10404 -0.00003 0.00000 -0.00005 -0.00005 3.10399 D29 0.98575 0.00001 0.00000 0.00005 0.00005 0.98581 D30 -1.03430 0.00001 0.00000 0.00000 0.00000 -1.03430 D31 -1.59239 0.00001 0.00000 -0.00002 -0.00002 -1.59241 D32 0.31497 0.00000 0.00000 0.00014 0.00014 0.31511 D33 2.87012 0.00002 0.00000 0.00057 0.00057 2.87069 D34 1.19354 0.00011 0.00000 0.00120 0.00120 1.19474 D35 3.10090 0.00011 0.00000 0.00136 0.00136 3.10226 D36 -0.62713 0.00013 0.00000 0.00178 0.00178 -0.62535 D37 1.59269 0.00002 0.00000 -0.00035 -0.00035 1.59233 D38 -2.87035 -0.00004 0.00000 -0.00066 -0.00066 -2.87101 D39 -0.31453 0.00003 0.00000 -0.00042 -0.00042 -0.31495 D40 -1.19326 -0.00008 0.00000 -0.00156 -0.00156 -1.19482 D41 0.62689 -0.00014 0.00000 -0.00187 -0.00187 0.62502 D42 -3.10048 -0.00007 0.00000 -0.00163 -0.00163 -3.10211 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.003512 0.001800 NO RMS Displacement 0.000925 0.001200 YES Predicted change in Energy=-2.140631D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406020 -0.001098 0.308162 2 1 0 -1.775922 -0.001334 1.318436 3 6 0 -0.981570 -1.207171 -0.235365 4 1 0 -1.294462 -2.126829 0.227355 5 1 0 -0.850652 -1.279497 -1.299159 6 6 0 -0.983418 1.205551 -0.235444 7 1 0 -0.852285 1.278010 -1.299188 8 1 0 -1.297557 2.124798 0.227240 9 6 0 1.406089 0.001108 -0.308133 10 1 0 1.775996 0.001439 -1.318405 11 6 0 0.983536 -1.205623 0.235411 12 1 0 1.297878 -2.124794 -0.227295 13 1 0 0.852729 -1.278139 1.299205 14 6 0 0.981589 1.207099 0.235456 15 1 0 0.850343 1.279368 1.299198 16 1 0 1.294283 2.126833 -0.227241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.389313 2.121164 0.000000 4 H 2.130189 2.437209 1.076004 0.000000 5 H 2.127491 3.056407 1.074257 1.801440 0.000000 6 C 1.389281 2.121126 2.412723 3.378711 2.706396 7 H 2.127514 3.056432 2.706392 3.757497 2.557507 8 H 2.130199 2.437207 3.378738 4.251628 3.757504 9 C 2.878851 3.573643 2.676967 3.479633 2.777583 10 H 3.573646 4.423692 3.199669 4.043095 2.922405 11 C 2.676966 3.199666 2.020712 2.457227 2.392616 12 H 3.479635 4.043094 2.457230 2.631908 2.545506 13 H 2.777579 2.922397 2.392613 2.545500 3.106929 14 C 2.676883 3.199535 3.147120 4.036776 3.448958 15 H 2.777214 2.921957 3.448719 4.165479 4.024007 16 H 3.479422 4.042817 4.036725 5.000190 4.165673 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.075999 1.801471 0.000000 9 C 2.676885 2.777216 3.479423 0.000000 10 H 3.199539 2.921963 4.042820 1.075862 0.000000 11 C 3.147121 3.448720 4.036726 1.389313 2.121163 12 H 4.036778 4.165481 5.000191 2.130189 2.437209 13 H 3.448956 4.024005 4.165671 2.127491 3.056407 14 C 2.020644 2.392333 2.456979 1.389281 2.121127 15 H 2.392333 3.106534 2.545058 2.127514 3.056432 16 H 2.456979 2.545059 2.631386 2.130199 2.437208 11 12 13 14 15 11 C 0.000000 12 H 1.076003 0.000000 13 H 1.074257 1.801440 0.000000 14 C 2.412723 3.378711 2.706396 0.000000 15 H 2.706392 3.757497 2.557508 1.074243 0.000000 16 H 3.378738 4.251628 3.757504 1.075999 1.801471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412411 -0.000020 0.277560 2 1 0 1.804152 -0.000067 1.279568 3 6 0 0.977209 1.206380 -0.256657 4 1 0 1.300789 2.125797 0.199141 5 1 0 0.823292 1.278801 -1.317361 6 6 0 0.977168 -1.206343 -0.256718 7 1 0 0.822923 -1.278707 -1.317363 8 1 0 1.300555 -2.125832 0.199062 9 6 0 -1.412412 -0.000031 -0.277559 10 1 0 -1.804157 -0.000080 -1.279565 11 6 0 -0.977218 1.206373 0.256657 12 1 0 -1.300808 2.125787 -0.199140 13 1 0 -0.823297 1.278795 1.317360 14 6 0 -0.977158 -1.206350 0.256717 15 1 0 -0.822913 -1.278713 1.317363 16 1 0 -1.300539 -2.125841 -0.199062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895893 4.0335930 2.4712007 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7462946019 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.12D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Transition structures experiment\OTCABTS(d).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000047 -0.000001 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4724635. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.619322312 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000022821 0.000000932 0.000021316 2 1 0.000005457 -0.000000669 0.000000014 3 6 0.000034221 0.000048912 0.000005349 4 1 -0.000013700 0.000015086 -0.000000929 5 1 0.000018949 0.000025246 0.000011194 6 6 0.000029574 -0.000048575 0.000006233 7 1 -0.000005321 -0.000025436 0.000001451 8 1 -0.000027864 -0.000015596 -0.000007045 9 6 0.000022929 0.000001175 -0.000021235 10 1 -0.000005567 -0.000000650 -0.000000080 11 6 -0.000034439 0.000048935 -0.000005414 12 1 0.000013528 0.000014994 0.000000889 13 1 -0.000018774 0.000025211 -0.000011062 14 6 -0.000029351 -0.000048508 -0.000006217 15 1 0.000005300 -0.000025465 -0.000001496 16 1 0.000027879 -0.000015594 0.000007031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000048935 RMS 0.000021552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071162 RMS 0.000021198 Search for a saddle point. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.04840 0.00779 0.01252 0.02072 0.02403 Eigenvalues --- 0.02461 0.03558 0.04530 0.05186 0.06037 Eigenvalues --- 0.06177 0.06231 0.07047 0.07113 0.07316 Eigenvalues --- 0.07741 0.07992 0.08001 0.08345 0.08618 Eigenvalues --- 0.09248 0.10341 0.11517 0.14752 0.15111 Eigenvalues --- 0.16283 0.16976 0.22075 0.36484 0.36491 Eigenvalues --- 0.36698 0.36701 0.36704 0.36752 0.36866 Eigenvalues --- 0.36873 0.36876 0.36895 0.44381 0.47952 Eigenvalues --- 0.48892 0.49686 Eigenvectors required to have negative eigenvalues: R9 R6 A12 A25 A19 1 0.63640 -0.59118 -0.11338 -0.11334 0.10738 A6 R2 R11 D1 D32 1 0.10734 0.09560 0.09559 0.08697 0.08690 RFO step: Lambda0=6.025974972D-09 Lambda=-3.67140629D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040763 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00000 0.00000 0.00000 0.00000 2.03308 R2 2.62542 -0.00007 0.00000 -0.00016 -0.00016 2.62526 R3 2.62536 -0.00007 0.00000 -0.00016 -0.00016 2.62521 R4 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R5 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R6 3.81859 -0.00004 0.00000 -0.00035 -0.00035 3.81824 R7 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R8 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 R9 3.81846 0.00001 0.00000 -0.00038 -0.00038 3.81808 R10 2.03309 0.00000 0.00000 0.00000 0.00000 2.03308 R11 2.62542 -0.00007 0.00000 -0.00016 -0.00016 2.62526 R12 2.62536 -0.00007 0.00000 -0.00016 -0.00016 2.62521 R13 2.03335 -0.00001 0.00000 -0.00003 -0.00003 2.03332 R14 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R15 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R16 2.03334 -0.00001 0.00000 -0.00002 -0.00002 2.03332 A1 2.06260 0.00001 0.00000 0.00026 0.00026 2.06286 A2 2.06259 0.00002 0.00000 0.00027 0.00027 2.06286 A3 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A4 2.07703 -0.00003 0.00000 -0.00011 -0.00011 2.07692 A5 2.07497 0.00001 0.00000 -0.00008 -0.00008 2.07490 A6 1.77756 0.00002 0.00000 0.00002 0.00002 1.77758 A7 1.98640 0.00001 0.00000 0.00017 0.00017 1.98657 A8 1.75509 0.00001 0.00000 0.00023 0.00023 1.75533 A9 1.68328 -0.00002 0.00000 -0.00020 -0.00020 1.68308 A10 2.07508 0.00000 0.00000 -0.00023 -0.00023 2.07485 A11 2.07710 -0.00003 0.00000 -0.00009 -0.00009 2.07701 A12 1.77756 0.00001 0.00000 -0.00003 -0.00003 1.77752 A13 1.98648 0.00001 0.00000 0.00009 0.00009 1.98657 A14 1.68304 -0.00001 0.00000 0.00008 0.00008 1.68312 A15 1.75488 0.00002 0.00000 0.00038 0.00038 1.75526 A16 2.06260 0.00001 0.00000 0.00026 0.00026 2.06286 A17 2.06259 0.00002 0.00000 0.00027 0.00027 2.06286 A18 2.10363 -0.00004 0.00000 -0.00051 -0.00051 2.10312 A19 1.77756 0.00002 0.00000 0.00002 0.00002 1.77758 A20 1.75510 0.00001 0.00000 0.00023 0.00023 1.75533 A21 1.68327 -0.00002 0.00000 -0.00019 -0.00019 1.68308 A22 2.07703 -0.00003 0.00000 -0.00011 -0.00011 2.07692 A23 2.07498 0.00001 0.00000 -0.00008 -0.00008 2.07490 A24 1.98640 0.00001 0.00000 0.00017 0.00017 1.98657 A25 1.77756 0.00001 0.00000 -0.00003 -0.00003 1.77752 A26 1.68304 -0.00001 0.00000 0.00008 0.00008 1.68312 A27 1.75488 0.00002 0.00000 0.00038 0.00038 1.75526 A28 2.07508 0.00000 0.00000 -0.00023 -0.00023 2.07485 A29 2.07710 -0.00003 0.00000 -0.00009 -0.00009 2.07701 A30 1.98648 0.00001 0.00000 0.00009 0.00009 1.98657 D1 0.31511 0.00001 0.00000 0.00034 0.00034 0.31545 D2 2.87069 0.00001 0.00000 0.00035 0.00035 2.87104 D3 -1.59241 0.00000 0.00000 0.00009 0.00009 -1.59231 D4 3.10226 0.00001 0.00000 0.00044 0.00044 3.10270 D5 -0.62535 0.00000 0.00000 0.00045 0.00045 -0.62490 D6 1.19474 -0.00001 0.00000 0.00019 0.00019 1.19493 D7 -2.87102 0.00001 0.00000 -0.00022 -0.00022 -2.87124 D8 -0.31496 -0.00002 0.00000 -0.00061 -0.00061 -0.31556 D9 1.59233 0.00001 0.00000 -0.00021 -0.00021 1.59212 D10 0.62502 0.00001 0.00000 -0.00032 -0.00032 0.62470 D11 -3.10210 -0.00001 0.00000 -0.00071 -0.00071 -3.10281 D12 -1.19482 0.00001 0.00000 -0.00031 -0.00031 -1.19513 D13 -0.95893 -0.00003 0.00000 -0.00045 -0.00045 -0.95937 D14 -3.10383 -0.00001 0.00000 -0.00041 -0.00041 -3.10424 D15 1.15923 -0.00002 0.00000 -0.00058 -0.00058 1.15864 D16 -3.10383 -0.00001 0.00000 -0.00041 -0.00041 -3.10424 D17 1.03446 0.00001 0.00000 -0.00038 -0.00038 1.03408 D18 -0.98567 0.00000 0.00000 -0.00055 -0.00055 -0.98622 D19 1.15923 -0.00002 0.00000 -0.00059 -0.00059 1.15864 D20 -0.98567 0.00000 0.00000 -0.00055 -0.00055 -0.98622 D21 -3.00580 -0.00001 0.00000 -0.00072 -0.00072 -3.00653 D22 0.95910 0.00003 0.00000 0.00070 0.00070 0.95980 D23 -1.15909 0.00002 0.00000 0.00092 0.00092 -1.15816 D24 3.10399 0.00001 0.00000 0.00072 0.00072 3.10472 D25 -1.15909 0.00002 0.00000 0.00092 0.00092 -1.15817 D26 3.00591 0.00002 0.00000 0.00115 0.00115 3.00706 D27 0.98581 0.00001 0.00000 0.00095 0.00095 0.98675 D28 3.10399 0.00001 0.00000 0.00072 0.00072 3.10472 D29 0.98581 0.00001 0.00000 0.00095 0.00095 0.98675 D30 -1.03430 -0.00001 0.00000 0.00075 0.00075 -1.03355 D31 -1.59241 0.00000 0.00000 0.00010 0.00010 -1.59232 D32 0.31511 0.00001 0.00000 0.00034 0.00034 0.31545 D33 2.87069 0.00001 0.00000 0.00034 0.00034 2.87103 D34 1.19474 -0.00001 0.00000 0.00020 0.00020 1.19493 D35 3.10226 0.00001 0.00000 0.00044 0.00044 3.10270 D36 -0.62535 0.00000 0.00000 0.00044 0.00044 -0.62490 D37 1.59233 0.00001 0.00000 -0.00021 -0.00021 1.59212 D38 -2.87101 0.00001 0.00000 -0.00022 -0.00022 -2.87124 D39 -0.31495 -0.00002 0.00000 -0.00061 -0.00061 -0.31556 D40 -1.19482 0.00001 0.00000 -0.00031 -0.00031 -1.19513 D41 0.62502 0.00001 0.00000 -0.00032 -0.00032 0.62470 D42 -3.10211 -0.00001 0.00000 -0.00071 -0.00071 -3.10281 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001617 0.001800 YES RMS Displacement 0.000408 0.001200 YES Predicted change in Energy=-1.805610D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = -0.0001 ! ! R3 R(1,6) 1.3893 -DE/DX = -0.0001 ! ! R4 R(3,4) 1.076 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0742 -DE/DX = 0.0 ! ! R8 R(6,8) 1.076 -DE/DX = 0.0 ! ! R9 R(6,14) 2.0206 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3893 -DE/DX = -0.0001 ! ! R12 R(9,14) 1.3893 -DE/DX = -0.0001 ! ! R13 R(11,12) 1.076 -DE/DX = 0.0 ! ! R14 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0742 -DE/DX = 0.0 ! ! R16 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1785 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1777 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.5291 -DE/DX = 0.0 ! ! A4 A(1,3,4) 119.0053 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8873 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.8467 -DE/DX = 0.0 ! ! A7 A(4,3,5) 113.8123 -DE/DX = 0.0 ! ! A8 A(4,3,11) 100.5595 -DE/DX = 0.0 ! ! A9 A(5,3,11) 96.4447 -DE/DX = 0.0 ! ! A10 A(1,6,7) 118.8932 -DE/DX = 0.0 ! ! A11 A(1,6,8) 119.0092 -DE/DX = 0.0 ! ! A12 A(1,6,14) 101.8465 -DE/DX = 0.0 ! ! A13 A(7,6,8) 113.8169 -DE/DX = 0.0 ! ! A14 A(7,6,14) 96.431 -DE/DX = 0.0 ! ! A15 A(8,6,14) 100.5473 -DE/DX = 0.0 ! ! A16 A(10,9,11) 118.1785 -DE/DX = 0.0 ! ! A17 A(10,9,14) 118.1777 -DE/DX = 0.0 ! ! A18 A(11,9,14) 120.5291 -DE/DX = 0.0 ! ! A19 A(3,11,9) 101.8467 -DE/DX = 0.0 ! ! A20 A(3,11,12) 100.5597 -DE/DX = 0.0 ! ! A21 A(3,11,13) 96.4445 -DE/DX = 0.0 ! ! A22 A(9,11,12) 119.0053 -DE/DX = 0.0 ! ! A23 A(9,11,13) 118.8873 -DE/DX = 0.0 ! ! A24 A(12,11,13) 113.8123 -DE/DX = 0.0 ! ! A25 A(6,14,9) 101.8466 -DE/DX = 0.0 ! ! A26 A(6,14,15) 96.431 -DE/DX = 0.0 ! ! A27 A(6,14,16) 100.5474 -DE/DX = 0.0 ! ! A28 A(9,14,15) 118.8932 -DE/DX = 0.0 ! ! A29 A(9,14,16) 119.0092 -DE/DX = 0.0 ! ! A30 A(15,14,16) 113.8168 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 18.0546 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 164.4784 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) -91.2382 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) 177.7463 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) -35.83 -DE/DX = 0.0 ! ! D6 D(6,1,3,11) 68.4535 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) -164.4972 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -18.0457 -DE/DX = 0.0 ! ! D9 D(2,1,6,14) 91.2338 -DE/DX = 0.0 ! ! D10 D(3,1,6,7) 35.811 -DE/DX = 0.0 ! ! D11 D(3,1,6,8) -177.7375 -DE/DX = 0.0 ! ! D12 D(3,1,6,14) -68.458 -DE/DX = 0.0 ! ! D13 D(1,3,11,9) -54.9426 -DE/DX = 0.0 ! ! D14 D(1,3,11,12) -177.8362 -DE/DX = 0.0 ! ! D15 D(1,3,11,13) 66.4189 -DE/DX = 0.0 ! ! D16 D(4,3,11,9) -177.8362 -DE/DX = 0.0 ! ! D17 D(4,3,11,12) 59.2702 -DE/DX = 0.0 ! ! D18 D(4,3,11,13) -56.4748 -DE/DX = 0.0 ! ! D19 D(5,3,11,9) 66.4189 -DE/DX = 0.0 ! ! D20 D(5,3,11,12) -56.4748 -DE/DX = 0.0 ! ! D21 D(5,3,11,13) -172.2197 -DE/DX = 0.0 ! ! D22 D(1,6,14,9) 54.9525 -DE/DX = 0.0 ! ! D23 D(1,6,14,15) -66.4107 -DE/DX = 0.0 ! ! D24 D(1,6,14,16) 177.8458 -DE/DX = 0.0 ! ! D25 D(7,6,14,9) -66.4107 -DE/DX = 0.0 ! ! D26 D(7,6,14,15) 172.226 -DE/DX = 0.0 ! ! D27 D(7,6,14,16) 56.4825 -DE/DX = 0.0 ! ! D28 D(8,6,14,9) 177.8458 -DE/DX = 0.0 ! ! D29 D(8,6,14,15) 56.4825 -DE/DX = 0.0 ! ! D30 D(8,6,14,16) -59.261 -DE/DX = 0.0 ! ! D31 D(10,9,11,3) -91.2385 -DE/DX = 0.0 ! ! D32 D(10,9,11,12) 18.0546 -DE/DX = 0.0 ! ! D33 D(10,9,11,13) 164.4784 -DE/DX = 0.0 ! ! D34 D(14,9,11,3) 68.4534 -DE/DX = 0.0 ! ! D35 D(14,9,11,12) 177.7464 -DE/DX = 0.0 ! ! D36 D(14,9,11,13) -35.8298 -DE/DX = 0.0 ! ! D37 D(10,9,14,6) 91.234 -DE/DX = 0.0 ! ! D38 D(10,9,14,15) -164.4969 -DE/DX = 0.0 ! ! D39 D(10,9,14,16) -18.0455 -DE/DX = 0.0 ! ! D40 D(11,9,14,6) -68.4579 -DE/DX = 0.0 ! ! D41 D(11,9,14,15) 35.8111 -DE/DX = 0.0 ! ! D42 D(11,9,14,16) -177.7375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406020 -0.001098 0.308162 2 1 0 -1.775922 -0.001334 1.318436 3 6 0 -0.981570 -1.207171 -0.235365 4 1 0 -1.294462 -2.126829 0.227355 5 1 0 -0.850652 -1.279497 -1.299159 6 6 0 -0.983418 1.205551 -0.235444 7 1 0 -0.852285 1.278010 -1.299188 8 1 0 -1.297557 2.124798 0.227240 9 6 0 1.406089 0.001108 -0.308133 10 1 0 1.775996 0.001439 -1.318405 11 6 0 0.983536 -1.205623 0.235411 12 1 0 1.297878 -2.124794 -0.227295 13 1 0 0.852729 -1.278139 1.299205 14 6 0 0.981589 1.207099 0.235456 15 1 0 0.850343 1.279368 1.299198 16 1 0 1.294283 2.126833 -0.227241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.389313 2.121164 0.000000 4 H 2.130189 2.437209 1.076004 0.000000 5 H 2.127491 3.056407 1.074257 1.801440 0.000000 6 C 1.389281 2.121126 2.412723 3.378711 2.706396 7 H 2.127514 3.056432 2.706392 3.757497 2.557507 8 H 2.130199 2.437207 3.378738 4.251628 3.757504 9 C 2.878851 3.573643 2.676967 3.479633 2.777583 10 H 3.573646 4.423692 3.199669 4.043095 2.922405 11 C 2.676966 3.199666 2.020712 2.457227 2.392616 12 H 3.479635 4.043094 2.457230 2.631908 2.545506 13 H 2.777579 2.922397 2.392613 2.545500 3.106929 14 C 2.676883 3.199535 3.147120 4.036776 3.448958 15 H 2.777214 2.921957 3.448719 4.165479 4.024007 16 H 3.479422 4.042817 4.036725 5.000190 4.165673 6 7 8 9 10 6 C 0.000000 7 H 1.074242 0.000000 8 H 1.075999 1.801471 0.000000 9 C 2.676885 2.777216 3.479423 0.000000 10 H 3.199539 2.921963 4.042820 1.075862 0.000000 11 C 3.147121 3.448720 4.036726 1.389313 2.121163 12 H 4.036778 4.165481 5.000191 2.130189 2.437209 13 H 3.448956 4.024005 4.165671 2.127491 3.056407 14 C 2.020644 2.392333 2.456979 1.389281 2.121127 15 H 2.392333 3.106534 2.545058 2.127514 3.056432 16 H 2.456979 2.545059 2.631386 2.130199 2.437208 11 12 13 14 15 11 C 0.000000 12 H 1.076003 0.000000 13 H 1.074257 1.801440 0.000000 14 C 2.412723 3.378711 2.706396 0.000000 15 H 2.706392 3.757497 2.557508 1.074243 0.000000 16 H 3.378738 4.251628 3.757504 1.075999 1.801471 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412411 -0.000020 0.277560 2 1 0 1.804152 -0.000067 1.279568 3 6 0 0.977209 1.206380 -0.256657 4 1 0 1.300789 2.125797 0.199141 5 1 0 0.823292 1.278801 -1.317361 6 6 0 0.977168 -1.206343 -0.256718 7 1 0 0.822923 -1.278707 -1.317363 8 1 0 1.300555 -2.125832 0.199062 9 6 0 -1.412412 -0.000031 -0.277559 10 1 0 -1.804157 -0.000080 -1.279565 11 6 0 -0.977218 1.206373 0.256657 12 1 0 -1.300808 2.125787 -0.199140 13 1 0 -0.823297 1.278795 1.317360 14 6 0 -0.977158 -1.206350 0.256717 15 1 0 -0.822913 -1.278713 1.317363 16 1 0 -1.300539 -2.125841 -0.199062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5895893 4.0335930 2.4712007 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16994 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10048 -1.03221 -0.95523 -0.87205 Alpha occ. eigenvalues -- -0.76461 -0.74762 -0.65465 -0.63082 -0.60685 Alpha occ. eigenvalues -- -0.57228 -0.52888 -0.50788 -0.50752 -0.50303 Alpha occ. eigenvalues -- -0.47894 -0.33706 -0.28106 Alpha virt. eigenvalues -- 0.14418 0.20668 0.27998 0.28794 0.30966 Alpha virt. eigenvalues -- 0.32790 0.33101 0.34108 0.37751 0.38025 Alpha virt. eigenvalues -- 0.38457 0.38816 0.41871 0.53032 0.53980 Alpha virt. eigenvalues -- 0.57309 0.57364 0.87996 0.88832 0.89376 Alpha virt. eigenvalues -- 0.93608 0.97941 0.98263 1.06957 1.07132 Alpha virt. eigenvalues -- 1.07486 1.09162 1.12137 1.14688 1.20027 Alpha virt. eigenvalues -- 1.26115 1.28951 1.29578 1.31539 1.33176 Alpha virt. eigenvalues -- 1.34293 1.38372 1.40629 1.41958 1.43375 Alpha virt. eigenvalues -- 1.45972 1.48823 1.61273 1.62751 1.67665 Alpha virt. eigenvalues -- 1.77721 1.95820 2.00059 2.28258 2.30777 Alpha virt. eigenvalues -- 2.75352 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303589 0.407693 0.438461 -0.044486 -0.049702 0.438502 2 H 0.407693 0.468776 -0.042395 -0.002380 0.002274 -0.042402 3 C 0.438461 -0.042395 5.372886 0.387629 0.397059 -0.112722 4 H -0.044486 -0.002380 0.387629 0.471794 -0.024090 0.003382 5 H -0.049702 0.002274 0.397059 -0.024090 0.474390 0.000557 6 C 0.438502 -0.042402 -0.112722 0.003382 0.000557 5.373025 7 H -0.049692 0.002274 0.000559 -0.000042 0.001850 0.397065 8 H -0.044484 -0.002379 0.003382 -0.000062 -0.000042 0.387630 9 C -0.052706 0.000010 -0.055772 0.001084 -0.006374 -0.055786 10 H 0.000010 0.000004 0.000219 -0.000016 0.000397 0.000218 11 C -0.055772 0.000219 0.093390 -0.010547 -0.020974 -0.018448 12 H 0.001084 -0.000016 -0.010547 -0.000291 -0.000562 0.000187 13 H -0.006374 0.000397 -0.020975 -0.000562 0.000957 0.000460 14 C -0.055787 0.000218 -0.018448 0.000187 0.000460 0.093284 15 H -0.006380 0.000398 0.000460 -0.000011 -0.000005 -0.020989 16 H 0.001085 -0.000016 0.000187 0.000000 -0.000011 -0.010554 7 8 9 10 11 12 1 C -0.049692 -0.044484 -0.052706 0.000010 -0.055772 0.001084 2 H 0.002274 -0.002379 0.000010 0.000004 0.000219 -0.000016 3 C 0.000559 0.003382 -0.055772 0.000219 0.093390 -0.010547 4 H -0.000042 -0.000062 0.001084 -0.000016 -0.010547 -0.000291 5 H 0.001850 -0.000042 -0.006374 0.000397 -0.020974 -0.000562 6 C 0.397065 0.387630 -0.055786 0.000218 -0.018448 0.000187 7 H 0.474359 -0.024082 -0.006380 0.000398 0.000460 -0.000011 8 H -0.024082 0.471773 0.001085 -0.000016 0.000187 0.000000 9 C -0.006380 0.001085 5.303589 0.407693 0.438461 -0.044486 10 H 0.000398 -0.000016 0.407693 0.468776 -0.042395 -0.002380 11 C 0.000460 0.000187 0.438461 -0.042395 5.372886 0.387629 12 H -0.000011 0.000000 -0.044486 -0.002380 0.387629 0.471794 13 H -0.000005 -0.000011 -0.049702 0.002274 0.397059 -0.024089 14 C -0.020989 -0.010554 0.438502 -0.042402 -0.112722 0.003382 15 H 0.000958 -0.000564 -0.049692 0.002274 0.000559 -0.000042 16 H -0.000564 -0.000292 -0.044484 -0.002379 0.003382 -0.000062 13 14 15 16 1 C -0.006374 -0.055787 -0.006380 0.001085 2 H 0.000397 0.000218 0.000398 -0.000016 3 C -0.020975 -0.018448 0.000460 0.000187 4 H -0.000562 0.000187 -0.000011 0.000000 5 H 0.000957 0.000460 -0.000005 -0.000011 6 C 0.000460 0.093284 -0.020989 -0.010554 7 H -0.000005 -0.020989 0.000958 -0.000564 8 H -0.000011 -0.010554 -0.000564 -0.000292 9 C -0.049702 0.438502 -0.049692 -0.044484 10 H 0.002274 -0.042402 0.002274 -0.002379 11 C 0.397059 -0.112722 0.000559 0.003382 12 H -0.024089 0.003382 -0.000042 -0.000062 13 H 0.474390 0.000557 0.001850 -0.000042 14 C 0.000557 5.373025 0.397065 0.387630 15 H 0.001850 0.397065 0.474359 -0.024083 16 H -0.000042 0.387630 -0.024083 0.471773 Mulliken charges: 1 1 C -0.225041 2 H 0.207326 3 C -0.433373 4 H 0.218411 5 H 0.223816 6 C -0.433408 7 H 0.223841 8 H 0.218429 9 C -0.225041 10 H 0.207326 11 C -0.433373 12 H 0.218411 13 H 0.223816 14 C -0.433408 15 H 0.223841 16 H 0.218429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017715 3 C 0.008854 6 C 0.008862 9 C -0.017715 11 C 0.008854 14 C 0.008861 Electronic spatial extent (au): = 569.9597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6386 ZZ= -36.8763 XY= 0.0000 XZ= 2.0244 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4134 YY= 3.3256 ZZ= 2.0879 XY= 0.0000 XZ= 2.0244 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0028 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0029 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0001 YYZ= 0.0000 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6873 YYYY= -308.3064 ZZZZ= -86.4883 XXXY= -0.0003 XXXZ= 13.2320 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 2.6496 ZZZY= 0.0000 XXYY= -111.5102 XXZZ= -73.4651 YYZZ= -68.8257 XXYZ= 0.0000 YYXZ= 4.0258 ZZXY= 0.0000 N-N= 2.317462946019D+02 E-N=-1.001832594014D+03 KE= 2.312257656422D+02 1|1| IMPERIAL COLLEGE-CHWS-261|FTS|RHF|3-21G|C6H10|LH2213|21-Jan-2016| 0||# opt=(ts,modredundant) hf/3-21g geom=connectivity integral=grid=ul trafine||Title Card Required||0,1|C,-1.4060195299,-0.0010983663,0.3081 6213|H,-1.7759216092,-0.0013342115,1.3184356377|C,-0.9815697408,-1.207 170855,-0.2353654235|H,-1.2944623289,-2.1268292995,0.2273549812|H,-0.8 50652316,-1.2794966491,-1.2991592286|C,-0.9834178458,1.2055511011,-0.2 354440874|H,-0.8522854866,1.2780101804,-1.299187887|H,-1.2975566949,2. 1247980336,0.2272396439|C,1.4060894685,0.0011082322,-0.3081326978|H,1. 7759958833,0.0014394533,-1.3184045257|C,0.9835364868,-1.2056225035,0.2 354113168|H,1.2978778998,-2.1247938597,-0.227294742|H,0.8527287653,-1. 2781388099,1.2992054724|C,0.9815894935,1.2070993961,0.2354555116|H,0.8 503430812,1.2793678537,1.2991982679|H,1.2942830437,2.1268326139,-0.227 2410293||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6193223|RMSD=1.951 e-009|RMSF=2.155e-005|Dipole=0.0000009,0.000131,-0.0000001|Quadrupole= -4.0874275,2.4724676,1.6149598,-0.0051719,-1.3826561,-0.0010941|PG=C01 [X(C6H10)]||@ NOTHING WILL BE ATTEMPTED IF ALL POSSIBLE OBJECTIONS MUST FIRST BE OVERCOME. -- THE GOLDEN PRINCIPLE, PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 21 14:40:41 2016.